 Entering Gaussian System, Link 0=g09
 Input=ala_RS_Cis_Neu_CuCl_noPCM.com
 Output=ala_RS_Cis_Neu_CuCl_noPCM.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-28104.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     28106.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                25-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) Opt=(m
 odredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,71=2,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Sun Jul 25 11:56:28 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -------------------------
 Ala_RS_Cis_Neu_CuCl_noPCM
 -------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.09402  -0.86006   0.93619 
 C                     2.71557  -0.20526  -0.29081 
 C                     3.91757  -0.95076  -0.86056 
 H                     4.26945  -0.44634  -1.75461 
 H                     3.67172  -1.97776  -1.11869 
 H                     4.75771  -0.96251  -0.17108 
 N                     1.64955   0.00226  -1.29233 
 H                     3.01312   0.78794   0.04148 
 H                     1.56259  -0.81113  -1.88857 
 H                     1.90625   0.78084  -1.88296 
 O                     2.88953  -1.38711   1.83715 
 H                     3.81863  -1.33359   1.61451 
 O                     0.90179  -0.87368   1.10778 
 Cu                   -0.10509   0.51258  -0.36027 
 Cl                    0.77905   2.51403   0.10818 
 C                    -2.3255   -1.15764  -0.32285 
 C                    -2.80315  -0.09336   0.64389 
 C                    -4.25009   0.31771   0.40102 
 H                    -4.37085   0.76116  -0.58443 
 H                    -4.54883   1.04639   1.14714 
 H                    -4.91104  -0.53766   0.47366 
 N                    -1.8477    1.01939   0.56541 
 H                    -2.71937  -0.54981   1.62925 
 H                    -2.2404    1.80808   0.0689 
 H                    -1.57648   1.37411   1.47132 
 O                    -3.13921  -2.16146  -0.46568 
 H                    -2.76929  -2.82868  -1.05326 
 O                    -1.24746  -1.09894  -0.89633 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16          63          35          12          12          12           1           1
 AtmWgt=  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           1           0           3           3           0           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14           1           1           1          16           1          16
 AtmWgt=   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250  15.9949146   1.0078250  15.9949146
 NucSpn=           1           2           1           1           1           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000   8.0000000   1.0000000   8.0000000
 Leave Link  101 at Sun Jul 25 11:56:28 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5234         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3124         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2046         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5249         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4773         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0888         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0852         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0871         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0869         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0123         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0104         calculate D2E/DX2 analytically  !
 ! R12   R(7,14)                 2.0513         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9569         calculate D2E/DX2 analytically  !
 ! R14   R(14,15)                2.2376         calculate D2E/DX2 analytically  !
 ! R15   R(14,22)                2.0373         calculate D2E/DX2 analytically  !
 ! R16   R(14,28)                2.0468         calculate D2E/DX2 analytically  !
 ! R17   R(16,17)                1.5151         calculate D2E/DX2 analytically  !
 ! R18   R(16,26)                1.3001         calculate D2E/DX2 analytically  !
 ! R19   R(16,28)                1.2225         calculate D2E/DX2 analytically  !
 ! R20   R(17,18)                1.5237         calculate D2E/DX2 analytically  !
 ! R21   R(17,22)                1.4688         calculate D2E/DX2 analytically  !
 ! R22   R(17,23)                1.0892         calculate D2E/DX2 analytically  !
 ! R23   R(18,19)                1.0874         calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.0849         calculate D2E/DX2 analytically  !
 ! R25   R(18,21)                1.0834         calculate D2E/DX2 analytically  !
 ! R26   R(22,24)                1.0113         calculate D2E/DX2 analytically  !
 ! R27   R(22,25)                1.01           calculate D2E/DX2 analytically  !
 ! R28   R(26,27)                0.9629         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             118.5714         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.5622         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            119.8415         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              114.3576         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              108.1798         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              104.9393         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              112.593          calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              110.1566         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              106.02           calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              109.645          calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              111.8585         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              112.183          calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.472          calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              106.0821         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.3742         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              110.3914         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             108.7349         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,14)             110.1293         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             107.2586         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,14)             113.207          calculate D2E/DX2 analytically  !
 ! A21   A(10,7,14)            106.9309         calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            113.9761         calculate D2E/DX2 analytically  !
 ! A23   A(7,14,15)             88.8346         calculate D2E/DX2 analytically  !
 ! A24   A(7,14,28)             99.3539         calculate D2E/DX2 analytically  !
 ! A25   A(15,14,22)            91.1654         calculate D2E/DX2 analytically  !
 ! A26   A(22,14,28)            80.6461         calculate D2E/DX2 analytically  !
 ! A27   A(17,16,26)           114.53           calculate D2E/DX2 analytically  !
 ! A28   A(17,16,28)           122.9299         calculate D2E/DX2 analytically  !
 ! A29   A(26,16,28)           122.512          calculate D2E/DX2 analytically  !
 ! A30   A(16,17,18)           112.7802         calculate D2E/DX2 analytically  !
 ! A31   A(16,17,22)           107.0386         calculate D2E/DX2 analytically  !
 ! A32   A(16,17,23)           104.9887         calculate D2E/DX2 analytically  !
 ! A33   A(18,17,22)           113.8811         calculate D2E/DX2 analytically  !
 ! A34   A(18,17,23)           109.288          calculate D2E/DX2 analytically  !
 ! A35   A(22,17,23)           108.4087         calculate D2E/DX2 analytically  !
 ! A36   A(17,18,19)           111.0969         calculate D2E/DX2 analytically  !
 ! A37   A(17,18,20)           109.4564         calculate D2E/DX2 analytically  !
 ! A38   A(17,18,21)           110.8332         calculate D2E/DX2 analytically  !
 ! A39   A(19,18,20)           108.5894         calculate D2E/DX2 analytically  !
 ! A40   A(19,18,21)           108.3604         calculate D2E/DX2 analytically  !
 ! A41   A(20,18,21)           108.4336         calculate D2E/DX2 analytically  !
 ! A42   A(14,22,17)           113.0935         calculate D2E/DX2 analytically  !
 ! A43   A(14,22,24)           107.6423         calculate D2E/DX2 analytically  !
 ! A44   A(14,22,25)           105.3802         calculate D2E/DX2 analytically  !
 ! A45   A(17,22,24)           111.3751         calculate D2E/DX2 analytically  !
 ! A46   A(17,22,25)           113.1316         calculate D2E/DX2 analytically  !
 ! A47   A(24,22,25)           105.7087         calculate D2E/DX2 analytically  !
 ! A48   A(16,26,27)           111.1985         calculate D2E/DX2 analytically  !
 ! A49   A(14,28,16)           114.0241         calculate D2E/DX2 analytically  !
 ! A50   L(7,14,22,28,-1)      180.0            calculate D2E/DX2 analytically  !
 ! A51   L(15,14,28,22,-1)     171.8115         calculate D2E/DX2 analytically  !
 ! A52   L(7,14,22,28,-2)      180.0            calculate D2E/DX2 analytically  !
 ! A53   L(15,14,28,22,-2)     171.7503         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            39.7745         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           166.1127         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)           -81.0415         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)          -142.0392         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -15.701          calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)            97.1449         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -2.0153         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)         179.7663         calculate D2E/DX2 analytically  !
 ! D9    D(1,2,3,4)            177.3636         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,3,5)             56.9869         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,6)            -65.0427         calculate D2E/DX2 analytically  !
 ! D12   D(7,2,3,4)             53.3534         calculate D2E/DX2 analytically  !
 ! D13   D(7,2,3,5)            -67.0233         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,6)            170.9471         calculate D2E/DX2 analytically  !
 ! D15   D(8,2,3,4)            -64.756          calculate D2E/DX2 analytically  !
 ! D16   D(8,2,3,5)            174.8673         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,6)             52.8377         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,9)            -89.0531         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,7,10)           153.5402         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,14)            36.6791         calculate D2E/DX2 analytically  !
 ! D21   D(3,2,7,9)             38.3077         calculate D2E/DX2 analytically  !
 ! D22   D(3,2,7,10)           -79.099          calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,14)           164.0398         calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,9)            158.8242         calculate D2E/DX2 analytically  !
 ! D25   D(8,2,7,10)            41.4175         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,14)           -75.4437         calculate D2E/DX2 analytically  !
 ! D27   D(2,7,14,15)           71.723          calculate D2E/DX2 analytically  !
 ! D28   D(2,7,14,28)         -116.5267         calculate D2E/DX2 analytically  !
 ! D29   D(9,7,14,15)         -164.1578         calculate D2E/DX2 analytically  !
 ! D30   D(9,7,14,28)            7.5926         calculate D2E/DX2 analytically  !
 ! D31   D(10,7,14,15)         -46.2568         calculate D2E/DX2 analytically  !
 ! D32   D(10,7,14,28)         125.4935         calculate D2E/DX2 analytically  !
 ! D33   D(2,7,22,17)         -102.8291         calculate D2E/DX2 analytically  !
 ! D34   D(2,7,22,24)          133.7087         calculate D2E/DX2 analytically  !
 ! D35   D(2,7,22,25)           21.2421         calculate D2E/DX2 analytically  !
 ! D36   D(9,7,22,17)           21.2902         calculate D2E/DX2 analytically  !
 ! D37   D(9,7,22,24)         -102.1721         calculate D2E/DX2 analytically  !
 ! D38   D(9,7,22,25)          145.3614         calculate D2E/DX2 analytically  !
 ! D39   D(10,7,22,17)         139.1911         calculate D2E/DX2 analytically  !
 ! D40   D(10,7,22,24)          15.7288         calculate D2E/DX2 analytically  !
 ! D41   D(10,7,22,25)         -96.7377         calculate D2E/DX2 analytically  !
 ! D42   D(15,14,22,17)       -174.5521         calculate D2E/DX2 analytically  !
 ! D43   D(15,14,22,24)         61.9857         calculate D2E/DX2 analytically  !
 ! D44   D(15,14,22,25)        -50.4809         calculate D2E/DX2 analytically  !
 ! D45   D(28,14,22,17)         13.6976         calculate D2E/DX2 analytically  !
 ! D46   D(28,14,22,24)       -109.7647         calculate D2E/DX2 analytically  !
 ! D47   D(28,14,22,25)        137.7688         calculate D2E/DX2 analytically  !
 ! D48   D(7,14,28,16)         170.6783         calculate D2E/DX2 analytically  !
 ! D49   D(22,14,28,16)         -9.3217         calculate D2E/DX2 analytically  !
 ! D50   D(26,16,17,18)        -47.7171         calculate D2E/DX2 analytically  !
 ! D51   D(26,16,17,22)       -173.7288         calculate D2E/DX2 analytically  !
 ! D52   D(26,16,17,23)         71.1853         calculate D2E/DX2 analytically  !
 ! D53   D(28,16,17,18)        134.1689         calculate D2E/DX2 analytically  !
 ! D54   D(28,16,17,22)          8.1572         calculate D2E/DX2 analytically  !
 ! D55   D(28,16,17,23)       -106.9287         calculate D2E/DX2 analytically  !
 ! D56   D(17,16,26,27)       -177.0583         calculate D2E/DX2 analytically  !
 ! D57   D(28,16,26,27)          1.0645         calculate D2E/DX2 analytically  !
 ! D58   D(17,16,28,14)          3.0389         calculate D2E/DX2 analytically  !
 ! D59   D(26,16,28,14)       -174.9264         calculate D2E/DX2 analytically  !
 ! D60   D(16,17,18,19)        -62.5779         calculate D2E/DX2 analytically  !
 ! D61   D(16,17,18,20)        177.5101         calculate D2E/DX2 analytically  !
 ! D62   D(16,17,18,21)         57.9562         calculate D2E/DX2 analytically  !
 ! D63   D(22,17,18,19)         59.6639         calculate D2E/DX2 analytically  !
 ! D64   D(22,17,18,20)        -60.2481         calculate D2E/DX2 analytically  !
 ! D65   D(22,17,18,21)       -179.802          calculate D2E/DX2 analytically  !
 ! D66   D(23,17,18,19)       -178.9474         calculate D2E/DX2 analytically  !
 ! D67   D(23,17,18,20)         61.1406         calculate D2E/DX2 analytically  !
 ! D68   D(23,17,18,21)        -58.4133         calculate D2E/DX2 analytically  !
 ! D69   D(16,17,22,14)        -15.0603         calculate D2E/DX2 analytically  !
 ! D70   D(16,17,22,24)        106.3192         calculate D2E/DX2 analytically  !
 ! D71   D(16,17,22,25)       -134.7755         calculate D2E/DX2 analytically  !
 ! D72   D(18,17,22,14)       -140.4108         calculate D2E/DX2 analytically  !
 ! D73   D(18,17,22,24)        -19.0312         calculate D2E/DX2 analytically  !
 ! D74   D(18,17,22,25)         99.874          calculate D2E/DX2 analytically  !
 ! D75   D(23,17,22,14)         97.7132         calculate D2E/DX2 analytically  !
 ! D76   D(23,17,22,24)       -140.9072         calculate D2E/DX2 analytically  !
 ! D77   D(23,17,22,25)        -22.002          calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    168 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 11:56:29 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.094015   -0.860062    0.936185
      2          6           0        2.715566   -0.205261   -0.290814
      3          6           0        3.917571   -0.950761   -0.860564
      4          1           0        4.269455   -0.446339   -1.754614
      5          1           0        3.671720   -1.977762   -1.118689
      6          1           0        4.757707   -0.962507   -0.171077
      7          7           0        1.649549    0.002258   -1.292326
      8          1           0        3.013123    0.787935    0.041478
      9          1           0        1.562590   -0.811126   -1.888574
     10          1           0        1.906254    0.780844   -1.882958
     11          8           0        2.889528   -1.387107    1.837150
     12          1           0        3.818633   -1.333585    1.614507
     13          8           0        0.901793   -0.873683    1.107778
     14         29           0       -0.105091    0.512575   -0.360265
     15         17           0        0.779048    2.514030    0.108175
     16          6           0       -2.325503   -1.157640   -0.322853
     17          6           0       -2.803154   -0.093362    0.643886
     18          6           0       -4.250091    0.317706    0.401019
     19          1           0       -4.370848    0.761157   -0.584426
     20          1           0       -4.548829    1.046395    1.147136
     21          1           0       -4.911040   -0.537664    0.473655
     22          7           0       -1.847704    1.019393    0.565407
     23          1           0       -2.719366   -0.549808    1.629249
     24          1           0       -2.240398    1.808078    0.068896
     25          1           0       -1.576483    1.374110    1.471320
     26          8           0       -3.139207   -2.161461   -0.465679
     27          1           0       -2.769286   -2.828682   -1.053255
     28          8           0       -1.247458   -1.098939   -0.896333
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523357   0.000000
     3  C    2.561619   1.524861   0.000000
     4  H    3.484839   2.148348   1.085168   0.000000
     5  H    2.821509   2.177468   1.087107   1.762653   0.000000
     6  H    2.886482   2.181307   1.086903   1.735629   1.762974
     7  N    2.430516   1.477323   2.497716   2.697936   2.835455
     8  H    2.088338   1.088759   2.157492   2.515502   3.070638
     9  H    2.874730   2.061374   2.573371   2.734618   2.530255
    10  H    3.267322   2.040174   2.844142   2.665927   3.363166
    11  O    1.312385   2.440339   2.919748   3.961062   3.114110
    12  H    1.912760   2.473888   2.506456   3.513036   2.811922
    13  O    1.204584   2.385921   3.602114   4.440389   3.721376
    14  Cu   2.898445   2.911394   4.309694   4.690456   4.587078
    15  Cl   3.714732   3.362118   4.774260   4.941327   5.481692
    16  C    4.604983   5.130344   6.269602   6.785968   6.105132
    17  C    4.965434   5.598433   6.940220   7.476576   6.970052
    18  C    6.474660   7.019438   8.361298   8.821178   8.386523
    19  H    6.836305   7.158033   8.467869   8.802399   8.512932
    20  H    6.914221   7.510378   8.927453   9.402688   9.047481
    21  H    7.027707   7.672029   8.938409   9.447487   8.847215
    22  N    4.382576   4.801700   6.257259   6.704514   6.502550
    23  H    4.872908   5.774413   7.099920   7.765620   7.101845
    24  H    5.163167   5.361390   6.811437   7.126414   7.120118
    25  H    4.330179   4.901144   6.405259   6.920670   6.744392
    26  O    5.571847   6.175408   7.170763   7.713058   6.844625
    27  H    5.611153   6.127582   6.948221   7.464003   6.497300
    28  O    3.818459   4.107417   5.167278   5.621287   5.002008
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.442182   0.000000
     8  H    2.480484   2.062924   0.000000
     9  H    3.630631   1.012258   2.895884   0.000000
    10  H    3.755076   1.010416   2.220059   1.628651   0.000000
    11  O    2.775492   3.641635   2.823211   3.996691   4.416565
    12  H    2.051309   3.865111   2.761180   4.199318   4.512235
    13  O    4.063426   2.662125   2.890620   3.068989   3.562429
    14  Cu   5.085122   2.051322   3.156023   2.620892   2.536941
    15  Cl   5.290937   3.004692   2.823994   3.956969   2.870390
    16  C    7.087523   4.252797   5.693762   4.205808   4.909116
    17  C    7.654162   4.856400   5.913430   5.097868   5.415506
    18  C    9.116286   6.145948   7.287295   6.348524   6.582677
    19  H    9.299053   6.109192   7.410499   6.275234   6.410038
    20  H    9.611711   6.742484   7.646725   7.072154   7.135831
    21  H    9.699528   6.815536   8.045890   6.896578   7.332638
    22  N    6.935545   4.088583   4.894457   4.582895   4.488162
    23  H    7.701825   5.284676   6.096885   5.547839   5.958405
    24  H    7.530418   4.499511   5.351722   5.015440   4.696772
    25  H    6.948324   4.463967   4.842781   5.090965   4.871612
    26  O    7.992843   5.319512   6.841587   5.094598   6.010201
    27  H    7.804900   5.253330   6.907576   4.851128   5.964709
    28  O    6.050340   3.124435   4.753139   2.993952   3.801699
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.956907   0.000000
    13  O    2.178687   2.996037   0.000000
    14  Cu   4.171950   4.764834   2.256253   0.000000
    15  Cl   4.760499   5.129547   3.534243   2.237624   0.000000
    16  C    5.649320   6.444744   3.541578   2.778713   4.827544
    17  C    5.958547   6.806491   3.814542   2.941942   4.462920
    18  C    7.479507   8.324880   5.334869   4.218833   5.495620
    19  H    7.949348   8.734463   5.773820   4.278869   5.483948
    20  H    7.856666   8.711898   5.779060   4.722714   5.623137
    21  H    7.964266   8.839809   5.856966   4.989546   6.467110
    22  N    5.463510   6.224507   3.381958   2.037261   3.056604
    23  H    5.674855   6.584828   3.672822   3.452717   4.892818
    24  H    6.296989   6.997915   4.259634   2.534175   3.101123
    25  H    5.263402   6.038161   3.365500   2.502387   2.950611
    26  O    6.499869   7.309178   4.523695   4.045669   6.127173
    27  H    6.515731   7.263122   4.687100   4.329223   6.517988
    28  O    4.966852   5.659033   2.947284   2.046790   4.262547
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.515065   0.000000
    18  C    2.530746   1.523676   0.000000
    19  H    2.816672   2.167168   1.087351   0.000000
    20  H    3.458586   2.144688   1.084861   1.763900   0.000000
    21  H    2.775571   2.160918   1.083415   1.760193   1.758982
    22  N    2.399327   1.468764   2.508157   2.784790   2.763189
    23  H    2.082136   1.089176   2.145751   3.057185   2.475325
    24  H    2.992690   2.064651   2.523961   2.462050   2.659251
    25  H    3.192154   2.083949   3.067526   3.522823   3.007879
    26  O    1.300065   2.370886   2.851578   3.173757   3.857272
    27  H    1.876916   3.219225   3.769278   3.958756   4.798408
    28  O    1.222500   2.409077   3.564521   3.648672   4.435907
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.437568   0.000000
    23  H    2.477696   2.086611   0.000000
    24  H    3.577522   1.011314   2.867706   0.000000
    25  H    3.971081   1.009982   2.243342   1.611181   0.000000
    26  O    2.580399   3.584543   2.676269   4.104981   4.323694
    27  H    3.488170   4.275168   3.520169   4.799843   5.045762
    28  O    3.951421   2.642784   2.974327   3.219991   3.439478
                   26         27         28
    26  O    0.000000
    27  H    0.962949   0.000000
    28  O    2.212042   2.309241   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.094015   -0.860062    0.936185
      2          6           0        2.715566   -0.205261   -0.290814
      3          6           0        3.917571   -0.950761   -0.860564
      4          1           0        4.269455   -0.446339   -1.754614
      5          1           0        3.671720   -1.977762   -1.118689
      6          1           0        4.757707   -0.962507   -0.171077
      7          7           0        1.649549    0.002258   -1.292326
      8          1           0        3.013123    0.787935    0.041478
      9          1           0        1.562590   -0.811126   -1.888574
     10          1           0        1.906254    0.780844   -1.882958
     11          8           0        2.889528   -1.387107    1.837150
     12          1           0        3.818633   -1.333585    1.614507
     13          8           0        0.901793   -0.873683    1.107778
     14         29           0       -0.105091    0.512575   -0.360265
     15         17           0        0.779048    2.514030    0.108175
     16          6           0       -2.325503   -1.157640   -0.322853
     17          6           0       -2.803154   -0.093362    0.643886
     18          6           0       -4.250091    0.317706    0.401019
     19          1           0       -4.370848    0.761157   -0.584426
     20          1           0       -4.548829    1.046395    1.147136
     21          1           0       -4.911040   -0.537664    0.473655
     22          7           0       -1.847704    1.019393    0.565407
     23          1           0       -2.719366   -0.549808    1.629249
     24          1           0       -2.240398    1.808078    0.068896
     25          1           0       -1.576483    1.374110    1.471320
     26          8           0       -3.139207   -2.161461   -0.465679
     27          1           0       -2.769286   -2.828682   -1.053255
     28          8           0       -1.247458   -1.098939   -0.896333
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8060444      0.3397903      0.2869100
 Leave Link  202 at Sun Jul 25 11:56:29 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.5606504587 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sun Jul 25 11:56:29 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.58D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.96D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Jul 25 11:56:29 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 11:56:29 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05590380815    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Sun Jul 25 11:56:31 2021, MaxMem=  4294967296 cpu:        30.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2744.92525468201    
 DIIS: error= 7.04D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2744.92525468201     IErMin= 1 ErrMin= 7.04D-02
 ErrMax= 7.04D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D+01 BMatP= 2.00D+01
 IDIUse=3 WtCom= 2.96D-01 WtEn= 7.04D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.000 Goal=   None    Shift=    0.000
 Gap=     1.765 Goal=   None    Shift=    0.000
 GapD=    0.000 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=9.10D-01 MaxDP=1.37D+02              OVMax= 9.11D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.42D-02    CP:  1.60D+00
 E= -2745.66749999254     Delta-E=       -0.742245310530 Rises=F Damp=T
 DIIS: error= 4.38D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2745.66749999254     IErMin= 2 ErrMin= 4.38D-02
 ErrMax= 4.38D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D+00 BMatP= 2.00D+01
 IDIUse=3 WtCom= 5.62D-01 WtEn= 4.38D-01
 Coeff-Com: -0.173D+01 0.273D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.975D+00 0.197D+01
 Gap=     0.399 Goal=   None    Shift=    0.000
 Gap=    -0.009 Goal=   None    Shift=    0.000
 RMSDP=9.59D-02 MaxDP=1.50D+01 DE=-7.42D-01 OVMax= 7.74D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.17D-02    CP:  1.17D+00  1.68D+00
 E= -2745.99763001064     Delta-E=       -0.330130018099 Rises=F Damp=F
 DIIS: error= 6.86D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2745.99763001064     IErMin= 2 ErrMin= 4.38D-02
 ErrMax= 6.86D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D+01 BMatP= 8.41D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.386D+00 0.173D-01 0.597D+00
 Coeff:      0.386D+00 0.173D-01 0.597D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.122 Goal=   None    Shift=    0.000
 RMSDP=1.15D-01 MaxDP=2.16D+01 DE=-3.30D-01 OVMax= 4.48D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.36D-02    CP:  6.50D-01  5.70D-01  3.40D-01
 E= -2747.39654119802     Delta-E=       -1.398911187378 Rises=F Damp=F
 DIIS: error= 1.59D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.39654119802     IErMin= 4 ErrMin= 1.59D-02
 ErrMax= 1.59D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-01 BMatP= 8.41D+00
 IDIUse=3 WtCom= 8.41D-01 WtEn= 1.59D-01
 Coeff-Com: -0.329D+00 0.542D+00 0.143D+00 0.645D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.277D+00 0.456D+00 0.120D+00 0.701D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.34D-02 MaxDP=3.38D+00 DE=-1.40D+00 OVMax= 1.23D-01

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.78D-02    CP:  5.59D-01  5.39D-01  2.55D-01  9.11D-01
 E= -2747.44977315063     Delta-E=       -0.053231952612 Rises=F Damp=F
 DIIS: error= 8.48D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.44977315063     IErMin= 5 ErrMin= 8.48D-03
 ErrMax= 8.48D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-01 BMatP= 7.78D-01
 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.48D-02
 Coeff-Com: -0.940D-01 0.127D+00 0.135D-02 0.400D+00 0.565D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.302D+00 0.698D+00
 Coeff:     -0.860D-01 0.116D+00 0.124D-02 0.392D+00 0.576D+00
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=7.35D-03 MaxDP=8.37D-01 DE=-5.32D-02 OVMax= 1.03D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.26D-03    CP:  5.75D-01  5.14D-01  1.62D-01  1.04D+00  1.07D+00
 E= -2747.49448113917     Delta-E=       -0.044707988534 Rises=F Damp=F
 DIIS: error= 1.98D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49448113917     IErMin= 6 ErrMin= 1.98D-03
 ErrMax= 1.98D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 3.14D-01
 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02
 Coeff-Com: -0.517D-01 0.696D-01 0.176D-05 0.317D-01 0.122D+00 0.828D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.507D-01 0.683D-01 0.173D-05 0.311D-01 0.120D+00 0.832D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.263 Goal=   None    Shift=    0.000
 RMSDP=3.67D-03 MaxDP=6.88D-01 DE=-4.47D-02 OVMax= 2.51D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.43D-03    CP:  5.83D-01  5.43D-01  1.46D-01  1.06D+00  1.20D+00
                    CP:  1.25D+00
 E= -2747.49736233489     Delta-E=       -0.002881195724 Rises=F Damp=F
 DIIS: error= 8.70D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49736233489     IErMin= 7 ErrMin= 8.70D-04
 ErrMax= 8.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 1.05D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.70D-03
 Coeff-Com: -0.262D-03-0.680D-03 0.425D-02-0.810D-01-0.995D-01 0.397D+00
 Coeff-Com:  0.780D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.260D-03-0.674D-03 0.421D-02-0.803D-01-0.987D-01 0.394D+00
 Coeff:      0.782D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.33D-03 MaxDP=1.78D-01 DE=-2.88D-03 OVMax= 2.94D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.75D-04    CP:  5.83D-01  5.48D-01  1.39D-01  1.06D+00  1.24D+00
                    CP:  1.48D+00  1.18D+00
 E= -2747.49867519947     Delta-E=       -0.001312864584 Rises=F Damp=F
 DIIS: error= 4.40D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49867519947     IErMin= 8 ErrMin= 4.40D-04
 ErrMax= 4.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-04 BMatP= 2.76D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.40D-03
 Coeff-Com:  0.154D-02-0.236D-02 0.311D-02-0.309D-01-0.483D-01-0.500D-01
 Coeff-Com:  0.246D+00 0.881D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.153D-02-0.235D-02 0.310D-02-0.308D-01-0.481D-01-0.498D-01
 Coeff:      0.245D+00 0.882D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=7.01D-04 MaxDP=6.33D-02 DE=-1.31D-03 OVMax= 1.80D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.97D-04    CP:  5.82D-01  5.50D-01  1.47D-01  1.05D+00  1.24D+00
                    CP:  1.55D+00  1.18D+00  1.58D+00
 E= -2747.49899139288     Delta-E=       -0.000316193406 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49899139288     IErMin= 9 ErrMin= 2.27D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 6.64D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
 Coeff-Com: -0.133D-02 0.180D-02 0.196D-02 0.522D-02 0.589D-02-0.112D+00
 Coeff-Com: -0.744D-01 0.351D+00 0.822D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.133D-02 0.179D-02 0.195D-02 0.520D-02 0.587D-02-0.112D+00
 Coeff:     -0.743D-01 0.350D+00 0.822D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.50D-04 MaxDP=9.31D-02 DE=-3.16D-04 OVMax= 9.95D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.19D-04    CP:  5.82D-01  5.51D-01  1.55D-01  1.04D+00  1.23D+00
                    CP:  1.57D+00  1.14D+00  1.93D+00  1.67D+00
 E= -2747.49907698999     Delta-E=       -0.000085597110 Rises=F Damp=F
 DIIS: error= 1.16D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49907698999     IErMin=10 ErrMin= 1.16D-04
 ErrMax= 1.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-05 BMatP= 2.30D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03
 Coeff-Com: -0.215D-02 0.273D-02 0.646D-03 0.427D-02 0.812D-02-0.106D-01
 Coeff-Com: -0.539D-01-0.132D+00 0.134D+00 0.105D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.215D-02 0.273D-02 0.645D-03 0.427D-02 0.811D-02-0.106D-01
 Coeff:     -0.538D-01-0.132D+00 0.134D+00 0.105D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.52D-04 MaxDP=7.96D-02 DE=-8.56D-05 OVMax= 5.24D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.69D-05    CP:  5.81D-01  5.52D-01  1.63D-01  1.03D+00  1.22D+00
                    CP:  1.57D+00  1.10D+00  2.19D+00  2.26D+00  1.78D+00
 E= -2747.49909791852     Delta-E=       -0.000020928534 Rises=F Damp=F
 DIIS: error= 3.55D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49909791852     IErMin=11 ErrMin= 3.55D-05
 ErrMax= 3.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 5.11D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04-0.711D-04-0.232D-04 0.379D-03 0.874D-03 0.140D-01
 Coeff-Com: -0.368D-03-0.731D-01-0.912D-01 0.226D+00 0.923D+00
 Coeff:     -0.135D-04-0.711D-04-0.232D-04 0.379D-03 0.874D-03 0.140D-01
 Coeff:     -0.368D-03-0.731D-01-0.912D-01 0.226D+00 0.923D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.49D-04 MaxDP=4.20D-02 DE=-2.09D-05 OVMax= 1.70D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.66D-05    CP:  5.81D-01  5.52D-01  1.65D-01  1.03D+00  1.21D+00
                    CP:  1.56D+00  1.06D+00  2.28D+00  2.47D+00  2.12D+00
                    CP:  1.36D+00
 E= -2747.49910117897     Delta-E=       -0.000003260448 Rises=F Damp=F
 DIIS: error= 3.17D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49910117897     IErMin=12 ErrMin= 3.17D-05
 ErrMax= 3.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 2.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.336D-03-0.448D-03-0.108D-03-0.492D-03-0.854D-03 0.428D-02
 Coeff-Com:  0.747D-02 0.813D-02-0.405D-01-0.118D+00 0.236D+00 0.904D+00
 Coeff:      0.336D-03-0.448D-03-0.108D-03-0.492D-03-0.854D-03 0.428D-02
 Coeff:      0.747D-02 0.813D-02-0.405D-01-0.118D+00 0.236D+00 0.904D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=8.17D-05 MaxDP=1.06D-02 DE=-3.26D-06 OVMax= 6.14D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.02D-05    CP:  5.81D-01  5.51D-01  1.66D-01  1.03D+00  1.21D+00
                    CP:  1.56D+00  1.04D+00  2.31D+00  2.56D+00  2.30D+00
                    CP:  1.61D+00  1.34D+00
 E= -2747.49910289087     Delta-E=       -0.000001711898 Rises=F Damp=F
 DIIS: error= 2.78D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49910289087     IErMin=13 ErrMin= 2.78D-05
 ErrMax= 2.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 1.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.327D-04 0.917D-04-0.430D-04-0.279D-03-0.396D-03-0.320D-02
 Coeff-Com:  0.163D-02 0.245D-01 0.211D-01-0.103D+00-0.292D+00 0.173D+00
 Coeff-Com:  0.118D+01
 Coeff:     -0.327D-04 0.917D-04-0.430D-04-0.279D-03-0.396D-03-0.320D-02
 Coeff:      0.163D-02 0.245D-01 0.211D-01-0.103D+00-0.292D+00 0.173D+00
 Coeff:      0.118D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.06D-05 MaxDP=8.05D-03 DE=-1.71D-06 OVMax= 7.92D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.62D-06    CP:  5.80D-01  5.51D-01  1.66D-01  1.03D+00  1.21D+00
                    CP:  1.55D+00  1.03D+00  2.34D+00  2.64D+00  2.43D+00
                    CP:  1.86D+00  1.82D+00  2.15D+00
 E= -2747.49910464897     Delta-E=       -0.000001758097 Rises=F Damp=F
 DIIS: error= 2.26D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49910464897     IErMin=14 ErrMin= 2.26D-05
 ErrMax= 2.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 7.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-03 0.200D-03 0.504D-04 0.318D-03 0.413D-03-0.341D-02
 Coeff-Com: -0.467D-02-0.999D-03 0.349D-01 0.611D-01-0.239D+00-0.579D+00
 Coeff-Com:  0.324D+00 0.141D+01
 Coeff:     -0.140D-03 0.200D-03 0.504D-04 0.318D-03 0.413D-03-0.341D-02
 Coeff:     -0.467D-02-0.999D-03 0.349D-01 0.611D-01-0.239D+00-0.579D+00
 Coeff:      0.324D+00 0.141D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=8.19D-05 MaxDP=1.01D-02 DE=-1.76D-06 OVMax= 1.08D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  5.80D-01  5.51D-01  1.67D-01  1.03D+00  1.20D+00
                    CP:  1.55D+00  1.02D+00  2.37D+00  2.70D+00  2.52D+00
                    CP:  2.06D+00  2.52D+00  3.00D+00  2.27D+00
 E= -2747.49910641358     Delta-E=       -0.000001764613 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49910641358     IErMin=15 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 5.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-04 0.339D-04 0.719D-04 0.418D-03 0.473D-03 0.960D-03
 Coeff-Com: -0.379D-02-0.221D-01-0.134D-02 0.120D+00 0.149D+00-0.442D+00
 Coeff-Com: -0.911D+00 0.684D+00 0.142D+01
 Coeff:     -0.552D-04 0.339D-04 0.719D-04 0.418D-03 0.473D-03 0.960D-03
 Coeff:     -0.379D-02-0.221D-01-0.134D-02 0.120D+00 0.149D+00-0.442D+00
 Coeff:     -0.911D+00 0.684D+00 0.142D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.83D-05 MaxDP=8.05D-03 DE=-1.76D-06 OVMax= 1.38D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.48D-05    CP:  5.80D-01  5.50D-01  1.67D-01  1.03D+00  1.20D+00
                    CP:  1.55D+00  1.01D+00  2.39D+00  2.75D+00  2.59D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.49910769556     Delta-E=       -0.000001281986 Rises=F Damp=F
 DIIS: error= 7.21D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49910769556     IErMin=16 ErrMin= 7.21D-06
 ErrMax= 7.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 2.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-04 0.453D-04 0.237D-04 0.434D-04 0.645D-04 0.127D-02
 Coeff-Com:  0.530D-05-0.802D-02-0.140D-01 0.253D-01 0.158D+00 0.258D-01
 Coeff-Com: -0.548D+00-0.241D+00 0.695D+00 0.904D+00
 Coeff:     -0.493D-04 0.453D-04 0.237D-04 0.434D-04 0.645D-04 0.127D-02
 Coeff:      0.530D-05-0.802D-02-0.140D-01 0.253D-01 0.158D+00 0.258D-01
 Coeff:     -0.548D+00-0.241D+00 0.695D+00 0.904D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.82D-05 MaxDP=3.25D-03 DE=-1.28D-06 OVMax= 6.37D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  5.80D-01  5.50D-01  1.67D-01  1.03D+00  1.20D+00
                    CP:  1.55D+00  1.00D+00  2.40D+00  2.78D+00  2.62D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00
 E= -2747.49910794609     Delta-E=       -0.000000250526 Rises=F Damp=F
 DIIS: error= 2.77D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49910794609     IErMin=17 ErrMin= 2.77D-06
 ErrMax= 2.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-06 0.897D-06-0.116D-04-0.632D-04-0.374D-04 0.189D-04
 Coeff-Com:  0.973D-03 0.394D-02-0.387D-02-0.243D-01 0.175D-01 0.130D+00
 Coeff-Com:  0.602D-01-0.277D+00-0.162D+00 0.306D+00 0.949D+00
 Coeff:      0.303D-06 0.897D-06-0.116D-04-0.632D-04-0.374D-04 0.189D-04
 Coeff:      0.973D-03 0.394D-02-0.387D-02-0.243D-01 0.175D-01 0.130D+00
 Coeff:      0.602D-01-0.277D+00-0.162D+00 0.306D+00 0.949D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.44D-03 DE=-2.51D-07 OVMax= 2.28D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.74D-06    CP:  5.79D-01  5.50D-01  1.67D-01  1.03D+00  1.20D+00
                    CP:  1.55D+00  1.00D+00  2.40D+00  2.78D+00  2.63D+00
                    CP:  2.36D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00  1.40D+00
 E= -2747.49910798477     Delta-E=       -0.000000038677 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49910798477     IErMin=18 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-04-0.144D-04-0.101D-04-0.915D-05-0.163D-04-0.234D-03
 Coeff-Com:  0.131D-03 0.240D-02 0.265D-02-0.896D-02-0.319D-01 0.146D-01
 Coeff-Com:  0.134D+00 0.723D-02-0.188D+00-0.154D+00 0.176D+00 0.105D+01
 Coeff:      0.150D-04-0.144D-04-0.101D-04-0.915D-05-0.163D-04-0.234D-03
 Coeff:      0.131D-03 0.240D-02 0.265D-02-0.896D-02-0.319D-01 0.146D-01
 Coeff:      0.134D+00 0.723D-02-0.188D+00-0.154D+00 0.176D+00 0.105D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.37D-06 MaxDP=9.38D-04 DE=-3.87D-08 OVMax= 6.43D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.60D-07    CP:  5.79D-01  5.50D-01  1.67D-01  1.03D+00  1.20D+00
                    CP:  1.55D+00  1.00D+00  2.41D+00  2.78D+00  2.63D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.52D+00  1.48D+00
 E= -2747.49910799314     Delta-E=       -0.000000008370 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49910799314     IErMin=19 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 5.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-05 0.292D-05 0.227D-05 0.126D-04-0.103D-05 0.102D-04
 Coeff-Com: -0.294D-03-0.949D-03 0.153D-02 0.572D-02-0.118D-01-0.378D-01
 Coeff-Com:  0.435D-02 0.861D-01 0.223D-01-0.113D+00-0.279D+00 0.103D+00
 Coeff-Com:  0.122D+01
 Coeff:     -0.118D-05 0.292D-05 0.227D-05 0.126D-04-0.103D-05 0.102D-04
 Coeff:     -0.294D-03-0.949D-03 0.153D-02 0.572D-02-0.118D-01-0.378D-01
 Coeff:      0.435D-02 0.861D-01 0.223D-01-0.113D+00-0.279D+00 0.103D+00
 Coeff:      0.122D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.62D-06 MaxDP=3.15D-04 DE=-8.37D-09 OVMax= 4.26D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.78D-07    CP:  5.79D-01  5.50D-01  1.67D-01  1.03D+00  1.20D+00
                    CP:  1.55D+00  1.00D+00  2.41D+00  2.79D+00  2.64D+00
                    CP:  2.38D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  1.54D+00  1.63D+00  1.17D+00
 E= -2747.49910799669     Delta-E=       -0.000000003552 Rises=F Damp=F
 DIIS: error= 8.97D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49910799669     IErMin=20 ErrMin= 8.97D-07
 ErrMax= 8.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 1.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-05 0.201D-05 0.408D-05-0.496D-05-0.116D-04 0.600D-04
 Coeff-Com: -0.634D-04-0.702D-03-0.385D-03 0.284D-02 0.507D-02-0.104D-01
 Coeff-Com: -0.302D-01 0.163D-01 0.501D-01 0.100D-01-0.108D+00-0.257D+00
 Coeff-Com:  0.293D+00 0.103D+01
 Coeff:     -0.245D-05 0.201D-05 0.408D-05-0.496D-05-0.116D-04 0.600D-04
 Coeff:     -0.634D-04-0.702D-03-0.385D-03 0.284D-02 0.507D-02-0.104D-01
 Coeff:     -0.302D-01 0.163D-01 0.501D-01 0.100D-01-0.108D+00-0.257D+00
 Coeff:      0.293D+00 0.103D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=3.20D-04 DE=-3.55D-09 OVMax= 2.90D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49910799780     Delta-E=       -0.000000001111 Rises=F Damp=F
 DIIS: error= 7.60D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49910799780     IErMin=20 ErrMin= 7.60D-07
 ErrMax= 7.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 7.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.702D-06 0.741D-06-0.497D-05 0.621D-06-0.192D-04 0.996D-04
 Coeff-Com:  0.294D-03-0.501D-03-0.178D-02 0.463D-02 0.114D-01-0.586D-02
 Coeff-Com: -0.260D-01-0.880D-03 0.371D-01 0.854D-01-0.735D-01-0.419D+00
 Coeff-Com:  0.180D+00 0.121D+01
 Coeff:     -0.702D-06 0.741D-06-0.497D-05 0.621D-06-0.192D-04 0.996D-04
 Coeff:      0.294D-03-0.501D-03-0.178D-02 0.463D-02 0.114D-01-0.586D-02
 Coeff:     -0.260D-01-0.880D-03 0.371D-01 0.854D-01-0.735D-01-0.419D+00
 Coeff:      0.180D+00 0.121D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=2.61D-04 DE=-1.11D-09 OVMax= 2.75D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  1.00D+00
 E= -2747.49910799860     Delta-E=       -0.000000000805 Rises=F Damp=F
 DIIS: error= 5.99D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49910799860     IErMin=20 ErrMin= 5.99D-07
 ErrMax= 5.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 3.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-05 0.429D-05 0.116D-04-0.427D-04 0.302D-04 0.316D-03
 Coeff-Com:  0.167D-03-0.119D-02-0.952D-03 0.521D-02 0.965D-02-0.901D-02
 Coeff-Com: -0.198D-01 0.671D-03 0.597D-01 0.107D+00-0.204D+00-0.439D+00
 Coeff-Com:  0.118D+00 0.137D+01
 Coeff:     -0.210D-05 0.429D-05 0.116D-04-0.427D-04 0.302D-04 0.316D-03
 Coeff:      0.167D-03-0.119D-02-0.952D-03 0.521D-02 0.965D-02-0.901D-02
 Coeff:     -0.198D-01 0.671D-03 0.597D-01 0.107D+00-0.204D+00-0.439D+00
 Coeff:      0.118D+00 0.137D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.43D-07 MaxDP=7.27D-05 DE=-8.05D-10 OVMax= 2.71D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.23D-07    CP:  1.00D+00  1.47D+00
 E= -2747.49910799928     Delta-E=       -0.000000000671 Rises=F Damp=F
 DIIS: error= 4.15D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49910799928     IErMin=20 ErrMin= 4.15D-07
 ErrMax= 4.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-11 BMatP= 1.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-05-0.311D-05 0.530D-04-0.867D-04-0.431D-03 0.194D-03
 Coeff-Com:  0.217D-02-0.191D-02-0.101D-01-0.200D-02 0.197D-01 0.106D-01
 Coeff-Com: -0.211D-01-0.790D-01 0.105D-01 0.354D+00 0.555D-02-0.913D+00
 Coeff-Com: -0.339D+00 0.196D+01
 Coeff:      0.480D-05-0.311D-05 0.530D-04-0.867D-04-0.431D-03 0.194D-03
 Coeff:      0.217D-02-0.191D-02-0.101D-01-0.200D-02 0.197D-01 0.106D-01
 Coeff:     -0.211D-01-0.790D-01 0.105D-01 0.354D+00 0.555D-02-0.913D+00
 Coeff:     -0.339D+00 0.196D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.34D-07 MaxDP=1.03D-04 DE=-6.71D-10 OVMax= 3.20D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.15D-07    CP:  1.00D+00  1.92D+00  2.45D+00
 E= -2747.49910799984     Delta-E=       -0.000000000563 Rises=F Damp=F
 DIIS: error= 1.81D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49910799984     IErMin=20 ErrMin= 1.81D-07
 ErrMax= 1.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 9.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.476D-05 0.258D-04-0.339D-04-0.139D-03-0.338D-04 0.442D-03
 Coeff-Com: -0.124D-02-0.294D-02 0.143D-02 0.653D-02 0.330D-02-0.929D-02
 Coeff-Com: -0.360D-01-0.162D-01 0.169D+00 0.114D+00-0.302D+00-0.607D+00
 Coeff-Com:  0.543D+00 0.114D+01
 Coeff:     -0.476D-05 0.258D-04-0.339D-04-0.139D-03-0.338D-04 0.442D-03
 Coeff:     -0.124D-02-0.294D-02 0.143D-02 0.653D-02 0.330D-02-0.929D-02
 Coeff:     -0.360D-01-0.162D-01 0.169D+00 0.114D+00-0.302D+00-0.607D+00
 Coeff:      0.543D+00 0.114D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.18D-07 MaxDP=1.06D-04 DE=-5.63D-10 OVMax= 1.76D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.00D+00  2.29D+00  2.85D+00  1.43D+00
 E= -2747.49910799991     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 6.58D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49910799991     IErMin=20 ErrMin= 6.58D-08
 ErrMax= 6.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 2.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.931D-05 0.313D-05 0.538D-04-0.147D-04-0.244D-03 0.617D-06
 Coeff-Com:  0.800D-03 0.523D-03-0.144D-02-0.626D-03 0.879D-03 0.467D-02
 Coeff-Com: -0.532D-02-0.212D-01 0.210D-01 0.102D+00-0.638D-01-0.253D+00
 Coeff-Com:  0.194D+00 0.102D+01
 Coeff:     -0.931D-05 0.313D-05 0.538D-04-0.147D-04-0.244D-03 0.617D-06
 Coeff:      0.800D-03 0.523D-03-0.144D-02-0.626D-03 0.879D-03 0.467D-02
 Coeff:     -0.532D-02-0.212D-01 0.210D-01 0.102D+00-0.638D-01-0.253D+00
 Coeff:      0.194D+00 0.102D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=1.31D-05 DE=-6.73D-11 OVMax= 3.91D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.90D-08    CP:  1.00D+00  2.35D+00  2.99D+00  1.52D+00  1.30D+00
 E= -2747.49910799994     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 4.37D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49910799994     IErMin=20 ErrMin= 4.37D-08
 ErrMax= 4.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 4.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.817D-05 0.401D-05-0.234D-04-0.278D-04 0.408D-03 0.322D-03
 Coeff-Com: -0.935D-03-0.674D-03 0.451D-03 0.107D-02 0.354D-02 0.721D-04
 Coeff-Com: -0.209D-01-0.708D-02 0.535D-01 0.624D-01-0.115D+00-0.132D+00
 Coeff-Com:  0.242D+00 0.913D+00
 Coeff:      0.817D-05 0.401D-05-0.234D-04-0.278D-04 0.408D-03 0.322D-03
 Coeff:     -0.935D-03-0.674D-03 0.451D-03 0.107D-02 0.354D-02 0.721D-04
 Coeff:     -0.209D-01-0.708D-02 0.535D-01 0.624D-01-0.115D+00-0.132D+00
 Coeff:      0.242D+00 0.913D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=2.77D-06 DE=-3.46D-11 OVMax= 1.46D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  2.36D+00  3.00D+00  1.52D+00  1.35D+00
                    CP:  1.33D+00
 E= -2747.49910799993     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 3.60D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49910799994     IErMin=20 ErrMin= 3.60D-08
 ErrMax= 3.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-13 BMatP= 1.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-05 0.126D-04 0.439D-04 0.424D-04-0.904D-04-0.168D-03
 Coeff-Com:  0.693D-04 0.187D-04 0.141D-03 0.544D-03 0.189D-02-0.344D-02
 Coeff-Com: -0.833D-02-0.899D-02 0.399D-01 0.365D-01-0.945D-01-0.262D+00
 Coeff-Com:  0.188D+00 0.111D+01
 Coeff:     -0.388D-05 0.126D-04 0.439D-04 0.424D-04-0.904D-04-0.168D-03
 Coeff:      0.693D-04 0.187D-04 0.141D-03 0.544D-03 0.189D-02-0.344D-02
 Coeff:     -0.833D-02-0.899D-02 0.399D-01 0.365D-01-0.945D-01-0.262D+00
 Coeff:      0.188D+00 0.111D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=5.06D-06 DE= 1.27D-11 OVMax= 1.35D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  8.47D-09    CP:  1.00D+00  2.36D+00  3.00D+00  1.53D+00  1.35D+00
                    CP:  1.51D+00  1.71D+00
 E= -2747.49910799991     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 2.94D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.49910799994     IErMin=20 ErrMin= 2.94D-08
 ErrMax= 2.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-13 BMatP= 9.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.986D-05-0.292D-04-0.154D-03 0.501D-04 0.487D-03-0.950D-04
 Coeff-Com: -0.282D-03-0.328D-04-0.875D-03-0.885D-03 0.744D-02 0.444D-02
 Coeff-Com: -0.204D-01-0.340D-01 0.418D-01 0.909D-01-0.703D-01-0.604D+00
 Coeff-Com: -0.340D+00 0.193D+01
 Coeff:     -0.986D-05-0.292D-04-0.154D-03 0.501D-04 0.487D-03-0.950D-04
 Coeff:     -0.282D-03-0.328D-04-0.875D-03-0.885D-03 0.744D-02 0.444D-02
 Coeff:     -0.204D-01-0.340D-01 0.418D-01 0.909D-01-0.703D-01-0.604D+00
 Coeff:     -0.340D+00 0.193D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=3.65D-08 MaxDP=6.40D-06 DE= 1.27D-11 OVMax= 2.14D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.00D+00  2.38D+00  2.98D+00  1.51D+00  1.38D+00
                    CP:  1.83D+00  2.32D+00  2.42D+00
 E= -2747.49910799995     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.03D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49910799995     IErMin=20 ErrMin= 2.03D-08
 ErrMax= 2.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 5.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-04-0.228D-03 0.190D-04 0.676D-03 0.155D-03-0.441D-03
 Coeff-Com: -0.677D-03-0.177D-02-0.105D-02 0.119D-01 0.944D-02-0.165D-01
 Coeff-Com: -0.576D-01 0.150D-01 0.133D+00 0.130D+00-0.485D+00-0.925D+00
 Coeff-Com:  0.774D+00 0.141D+01
 Coeff:     -0.380D-04-0.228D-03 0.190D-04 0.676D-03 0.155D-03-0.441D-03
 Coeff:     -0.677D-03-0.177D-02-0.105D-02 0.119D-01 0.944D-02-0.165D-01
 Coeff:     -0.576D-01 0.150D-01 0.133D+00 0.130D+00-0.485D+00-0.925D+00
 Coeff:      0.774D+00 0.141D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.75D-08 MaxDP=4.02D-06 DE=-3.46D-11 OVMax= 2.43D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  2.39D+00  2.98D+00  1.51D+00  1.38D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  1.86D+00
 E= -2747.49910799992     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 7.74D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49910799995     IErMin=20 ErrMin= 7.74D-09
 ErrMax= 7.74D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-14 BMatP= 3.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.841D-04 0.224D-04-0.228D-03 0.114D-04 0.692D-04-0.877D-05
 Coeff-Com:  0.822D-03 0.828D-03-0.511D-02-0.446D-02 0.138D-01 0.225D-01
 Coeff-Com: -0.310D-01-0.440D-01 0.633D-01 0.238D+00-0.459D-01-0.678D+00
 Coeff-Com:  0.229D+00 0.124D+01
 Coeff:      0.841D-04 0.224D-04-0.228D-03 0.114D-04 0.692D-04-0.877D-05
 Coeff:      0.822D-03 0.828D-03-0.511D-02-0.446D-02 0.138D-01 0.225D-01
 Coeff:     -0.310D-01-0.440D-01 0.633D-01 0.238D+00-0.459D-01-0.678D+00
 Coeff:      0.229D+00 0.124D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=1.48D-06 DE= 2.91D-11 OVMax= 1.14D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  4.53D-09    CP:  1.00D+00  2.39D+00  2.97D+00  1.51D+00  1.41D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  2.18D+00  1.71D+00
 E= -2747.49910799997     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 2.57D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49910799997     IErMin=20 ErrMin= 2.57D-09
 ErrMax= 2.57D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-14 BMatP= 8.15D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.888D-05-0.279D-04-0.690D-04 0.959D-04 0.143D-03 0.184D-04
 Coeff-Com: -0.845D-03-0.115D-03 0.242D-02 0.198D-02-0.608D-02-0.130D-02
 Coeff-Com:  0.709D-02 0.133D-02 0.105D-01 0.415D-01-0.417D-01-0.144D+00
 Coeff-Com:  0.409D-01 0.109D+01
 Coeff:      0.888D-05-0.279D-04-0.690D-04 0.959D-04 0.143D-03 0.184D-04
 Coeff:     -0.845D-03-0.115D-03 0.242D-02 0.198D-02-0.608D-02-0.130D-02
 Coeff:      0.709D-02 0.133D-02 0.105D-01 0.415D-01-0.417D-01-0.144D+00
 Coeff:      0.409D-01 0.109D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.21D-09 MaxDP=7.11D-07 DE=-4.73D-11 OVMax= 2.95D-07

 SCF Done:  E(UBHandHLYP) =  -2747.49910800     A.U. after   31 cycles
            NFock= 31  Conv=0.52D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7537 S= 0.5018
 <L.S>= 0.000000000000E+00
 KE= 2.739252953013D+03 PE=-9.659435864546D+03 EE= 2.597123153075D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7537,   after     0.7500
 Leave Link  502 at Sun Jul 25 12:00:56 2021, MaxMem=  4294967296 cpu:      4234.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15684561D+03


 **** Warning!!: The largest beta MO coefficient is  0.15524792D+03

 Leave Link  801 at Sun Jul 25 12:00:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Jul 25 12:00:57 2021, MaxMem=  4294967296 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 12:00:58 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 12:05:16 2021, MaxMem=  4294967296 cpu:      4101.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 3.05D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.39D+01 4.84D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.45D-01 1.66D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-03 6.51D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.77D-05 7.21D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.89D-07 4.02D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.99D-09 4.44D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-11 5.12D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-13 2.69D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.39D-15 2.76D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-16 1.31D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.31 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 12:23:08 2021, MaxMem=  4294967296 cpu:     17081.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.53371-102.84774 -39.93498 -34.99867 -34.99358
 Alpha  occ. eigenvalues --  -34.96386 -19.93088 -19.90317 -19.89209 -19.85093
 Alpha  occ. eigenvalues --  -15.00691 -15.00527 -10.92524 -10.89618 -10.81346
 Alpha  occ. eigenvalues --  -10.80323 -10.74150 -10.73499  -9.92591  -7.57738
 Alpha  occ. eigenvalues --   -7.57306  -7.57300  -4.91627  -3.36548  -3.35545
 Alpha  occ. eigenvalues --   -3.29530  -1.45210  -1.41761  -1.35448  -1.32668
 Alpha  occ. eigenvalues --   -1.21679  -1.21043  -1.04123  -1.02752  -0.97076
 Alpha  occ. eigenvalues --   -0.93915  -0.92040  -0.87335  -0.87144  -0.79994
 Alpha  occ. eigenvalues --   -0.78839  -0.78681  -0.75506  -0.74181  -0.73196
 Alpha  occ. eigenvalues --   -0.72101  -0.71552  -0.70455  -0.69327  -0.68364
 Alpha  occ. eigenvalues --   -0.67287  -0.66489  -0.65565  -0.65298  -0.64562
 Alpha  occ. eigenvalues --   -0.64140  -0.62851  -0.62291  -0.61130  -0.60487
 Alpha  occ. eigenvalues --   -0.58683  -0.58268  -0.57516  -0.55469  -0.55135
 Alpha  occ. eigenvalues --   -0.54230  -0.53673  -0.50835  -0.44887  -0.44162
 Alpha  occ. eigenvalues --   -0.44069
 Alpha virt. eigenvalues --   -0.12866  -0.11853  -0.10520  -0.09433  -0.08840
 Alpha virt. eigenvalues --   -0.08713  -0.07527  -0.06585  -0.06329  -0.05605
 Alpha virt. eigenvalues --   -0.04950  -0.04634  -0.03798  -0.03685  -0.03425
 Alpha virt. eigenvalues --   -0.02970  -0.02903  -0.01477  -0.01346  -0.00596
 Alpha virt. eigenvalues --    0.00256   0.00519   0.00931   0.01350   0.01724
 Alpha virt. eigenvalues --    0.01753   0.02304   0.03080   0.03224   0.03520
 Alpha virt. eigenvalues --    0.04078   0.04545   0.05138   0.05526   0.05862
 Alpha virt. eigenvalues --    0.05991   0.06262   0.06445   0.06924   0.07238
 Alpha virt. eigenvalues --    0.07337   0.07744   0.07975   0.08351   0.08697
 Alpha virt. eigenvalues --    0.08835   0.09413   0.09847   0.10659   0.10807
 Alpha virt. eigenvalues --    0.11175   0.11259   0.11719   0.12694   0.12903
 Alpha virt. eigenvalues --    0.13539   0.13920   0.14339   0.15358   0.15755
 Alpha virt. eigenvalues --    0.15932   0.16257   0.16746   0.16975   0.17538
 Alpha virt. eigenvalues --    0.18607   0.18864   0.19326   0.20297   0.20670
 Alpha virt. eigenvalues --    0.21032   0.21566   0.22199   0.22498   0.23464
 Alpha virt. eigenvalues --    0.23592   0.24474   0.25007   0.25158   0.25579
 Alpha virt. eigenvalues --    0.26266   0.27451   0.27489   0.29028   0.29366
 Alpha virt. eigenvalues --    0.29782   0.30528   0.30928   0.31507   0.32148
 Alpha virt. eigenvalues --    0.32928   0.33383   0.34006   0.34599   0.35472
 Alpha virt. eigenvalues --    0.36236   0.37739   0.39184   0.41391   0.41566
 Alpha virt. eigenvalues --    0.42486   0.43538   0.46477   0.46984   0.49028
 Alpha virt. eigenvalues --    0.51391   0.57216   0.60484   0.61927   0.62713
 Alpha virt. eigenvalues --    0.64902   0.65708   0.67215   0.67539   0.68361
 Alpha virt. eigenvalues --    0.69375   0.70158   0.70745   0.72350   0.72768
 Alpha virt. eigenvalues --    0.73703   0.74436   0.75588   0.76458   0.78256
 Alpha virt. eigenvalues --    0.79760   0.81527   0.82348   0.85176   0.86744
 Alpha virt. eigenvalues --    0.89833   0.91488   0.91866   0.93031   0.93901
 Alpha virt. eigenvalues --    0.95643   0.96188   0.96649   0.96965   0.97944
 Alpha virt. eigenvalues --    0.98303   0.99336   1.00213   1.02103   1.02366
 Alpha virt. eigenvalues --    1.03859   1.04142   1.05119   1.06890   1.07761
 Alpha virt. eigenvalues --    1.09115   1.10042   1.11128   1.13433   1.14635
 Alpha virt. eigenvalues --    1.15507   1.16518   1.17751   1.19118   1.19355
 Alpha virt. eigenvalues --    1.20944   1.23153   1.24240   1.25730   1.27883
 Alpha virt. eigenvalues --    1.28540   1.29723   1.32492   1.33854   1.34226
 Alpha virt. eigenvalues --    1.35262   1.36285   1.38603   1.40080   1.41634
 Alpha virt. eigenvalues --    1.43315   1.44797   1.50150   1.51115   1.52103
 Alpha virt. eigenvalues --    1.53136   1.56173   1.56753   1.57987   1.60131
 Alpha virt. eigenvalues --    1.61906   1.64607   1.66476   1.67440   1.71713
 Alpha virt. eigenvalues --    1.73193   1.74011   1.76695   1.77415   1.77779
 Alpha virt. eigenvalues --    1.80735   1.82353   1.84992   1.86660   1.87025
 Alpha virt. eigenvalues --    1.87770   1.89841   1.92406   1.93350   1.95309
 Alpha virt. eigenvalues --    1.96196   2.00217   2.01098   2.02091   2.02489
 Alpha virt. eigenvalues --    2.03448   2.04176   2.04447   2.05056   2.08226
 Alpha virt. eigenvalues --    2.12141   2.12744   2.14300   2.14855   2.18441
 Alpha virt. eigenvalues --    2.20473   2.22275   2.25449   2.26473   2.27266
 Alpha virt. eigenvalues --    2.27965   2.28766   2.30060   2.30855   2.32322
 Alpha virt. eigenvalues --    2.33332   2.34324   2.35511   2.37487   2.39132
 Alpha virt. eigenvalues --    2.40030   2.41140   2.42399   2.43824   2.45061
 Alpha virt. eigenvalues --    2.45670   2.47890   2.48753   2.50389   2.51354
 Alpha virt. eigenvalues --    2.51891   2.55240   2.55570   2.57829   2.58633
 Alpha virt. eigenvalues --    2.59709   2.61919   2.63144   2.65574   2.66778
 Alpha virt. eigenvalues --    2.67628   2.68637   2.70248   2.72691   2.73657
 Alpha virt. eigenvalues --    2.74154   2.76701   2.78702   2.82838   2.84108
 Alpha virt. eigenvalues --    2.85418   2.85728   2.88295   2.89229   2.90050
 Alpha virt. eigenvalues --    2.90728   2.92763   2.95583   2.98849   3.01688
 Alpha virt. eigenvalues --    3.05424   3.05935   3.10168   3.11856   3.24647
 Alpha virt. eigenvalues --    3.25190   3.27316   3.28261   3.36022   3.37169
 Alpha virt. eigenvalues --    3.41351   3.41875   3.47496   3.47800   3.49285
 Alpha virt. eigenvalues --    3.51615   3.53079   3.55986   3.56255   3.58465
 Alpha virt. eigenvalues --    3.89315   4.00586   4.09290   4.34193   4.36116
 Alpha virt. eigenvalues --    4.42311   4.47673   4.50471   4.52326   4.55396
 Alpha virt. eigenvalues --    4.58209   4.63843   4.77407   4.80353   4.83610
 Alpha virt. eigenvalues --    4.87864  40.53673
  Beta  occ. eigenvalues -- -325.53333-102.84665 -39.90704 -34.96319 -34.96175
  Beta  occ. eigenvalues --  -34.95626 -19.93083 -19.90318 -19.89066 -19.85096
  Beta  occ. eigenvalues --  -15.00464 -15.00315 -10.92525 -10.89616 -10.81350
  Beta  occ. eigenvalues --  -10.80331 -10.74145 -10.73496  -9.92486  -7.57362
  Beta  occ. eigenvalues --   -7.57244  -7.57241  -4.85322  -3.27542  -3.26470
  Beta  occ. eigenvalues --   -3.26264  -1.45120  -1.41762  -1.35242  -1.32668
  Beta  occ. eigenvalues --   -1.21295  -1.20707  -1.04011  -1.02650  -0.96201
  Beta  occ. eigenvalues --   -0.93873  -0.92019  -0.87247  -0.87105  -0.79373
  Beta  occ. eigenvalues --   -0.78631  -0.78199  -0.74241  -0.74032  -0.72114
  Beta  occ. eigenvalues --   -0.71452  -0.70114  -0.69242  -0.68284  -0.66611
  Beta  occ. eigenvalues --   -0.65479  -0.64725  -0.63487  -0.62851  -0.62696
  Beta  occ. eigenvalues --   -0.62391  -0.61587  -0.61313  -0.60054  -0.58625
  Beta  occ. eigenvalues --   -0.58169  -0.57622  -0.55861  -0.54919  -0.54203
  Beta  occ. eigenvalues --   -0.53717  -0.50761  -0.47843  -0.43866  -0.43771
  Beta virt. eigenvalues --   -0.15586  -0.12822  -0.11801  -0.10500  -0.09401
  Beta virt. eigenvalues --   -0.08827  -0.08696  -0.07510  -0.06564  -0.06268
  Beta virt. eigenvalues --   -0.05578  -0.04941  -0.04615  -0.03768  -0.03674
  Beta virt. eigenvalues --   -0.03403  -0.02949  -0.02893  -0.01466  -0.01287
  Beta virt. eigenvalues --   -0.00587   0.00263   0.00532   0.00961   0.01377
  Beta virt. eigenvalues --    0.01755   0.01801   0.02317   0.03097   0.03259
  Beta virt. eigenvalues --    0.03569   0.04100   0.04583   0.05244   0.05550
  Beta virt. eigenvalues --    0.05886   0.06014   0.06290   0.06485   0.06976
  Beta virt. eigenvalues --    0.07259   0.07382   0.07771   0.07989   0.08373
  Beta virt. eigenvalues --    0.08725   0.08860   0.09492   0.09895   0.10701
  Beta virt. eigenvalues --    0.10847   0.11234   0.11310   0.11747   0.12728
  Beta virt. eigenvalues --    0.12936   0.13574   0.14011   0.14441   0.15476
  Beta virt. eigenvalues --    0.15788   0.16001   0.16280   0.16844   0.17023
  Beta virt. eigenvalues --    0.17641   0.18633   0.18903   0.19376   0.20332
  Beta virt. eigenvalues --    0.20707   0.21084   0.21601   0.22248   0.22533
  Beta virt. eigenvalues --    0.23547   0.23638   0.24510   0.25020   0.25277
  Beta virt. eigenvalues --    0.25617   0.26334   0.27521   0.27568   0.29054
  Beta virt. eigenvalues --    0.29480   0.29818   0.30658   0.31031   0.31521
  Beta virt. eigenvalues --    0.32283   0.32998   0.33466   0.34082   0.34605
  Beta virt. eigenvalues --    0.35552   0.36317   0.37770   0.39286   0.41512
  Beta virt. eigenvalues --    0.41701   0.42596   0.43664   0.46628   0.47065
  Beta virt. eigenvalues --    0.49196   0.51622   0.57715   0.60624   0.62062
  Beta virt. eigenvalues --    0.62856   0.64936   0.65789   0.67289   0.67637
  Beta virt. eigenvalues --    0.68417   0.69494   0.70251   0.70859   0.72413
  Beta virt. eigenvalues --    0.72862   0.73733   0.74497   0.75671   0.76557
  Beta virt. eigenvalues --    0.78414   0.80293   0.81596   0.82555   0.85315
  Beta virt. eigenvalues --    0.86933   0.89998   0.91807   0.91957   0.93141
  Beta virt. eigenvalues --    0.94009   0.95749   0.96286   0.96796   0.97286
  Beta virt. eigenvalues --    0.98158   0.98384   0.99616   1.00438   1.02227
  Beta virt. eigenvalues --    1.02649   1.04259   1.04430   1.05220   1.07002
  Beta virt. eigenvalues --    1.07853   1.09233   1.10107   1.11157   1.13548
  Beta virt. eigenvalues --    1.14724   1.15546   1.16585   1.17863   1.19222
  Beta virt. eigenvalues --    1.19473   1.21041   1.23178   1.24396   1.25776
  Beta virt. eigenvalues --    1.28054   1.28593   1.29778   1.32635   1.33878
  Beta virt. eigenvalues --    1.34281   1.35381   1.36410   1.38713   1.40140
  Beta virt. eigenvalues --    1.41702   1.43398   1.44869   1.50367   1.51166
  Beta virt. eigenvalues --    1.52186   1.53225   1.56343   1.56884   1.58106
  Beta virt. eigenvalues --    1.60194   1.62044   1.64757   1.66546   1.67601
  Beta virt. eigenvalues --    1.71845   1.73290   1.74397   1.76786   1.77458
  Beta virt. eigenvalues --    1.77934   1.80839   1.82495   1.85072   1.86746
  Beta virt. eigenvalues --    1.87084   1.87858   1.89926   1.92498   1.93457
  Beta virt. eigenvalues --    1.95356   1.96531   2.00416   2.01189   2.02117
  Beta virt. eigenvalues --    2.02548   2.03602   2.04385   2.04662   2.05221
  Beta virt. eigenvalues --    2.08446   2.12213   2.12852   2.14362   2.14876
  Beta virt. eigenvalues --    2.19013   2.20746   2.22420   2.25724   2.26648
  Beta virt. eigenvalues --    2.27476   2.28000   2.29047   2.30405   2.31070
  Beta virt. eigenvalues --    2.32434   2.33879   2.34813   2.35648   2.37699
  Beta virt. eigenvalues --    2.39315   2.40283   2.41449   2.42816   2.43982
  Beta virt. eigenvalues --    2.45690   2.46015   2.48029   2.48872   2.50605
  Beta virt. eigenvalues --    2.51870   2.52698   2.55661   2.55837   2.58051
  Beta virt. eigenvalues --    2.58686   2.60050   2.62559   2.63514   2.65814
  Beta virt. eigenvalues --    2.67218   2.68375   2.69139   2.70572   2.72793
  Beta virt. eigenvalues --    2.73734   2.74692   2.77078   2.79790   2.83442
  Beta virt. eigenvalues --    2.84777   2.85591   2.86108   2.88953   2.89313
  Beta virt. eigenvalues --    2.90458   2.90939   2.93256   2.96371   2.98990
  Beta virt. eigenvalues --    3.02210   3.05558   3.05985   3.10254   3.11885
  Beta virt. eigenvalues --    3.24827   3.25205   3.27323   3.28285   3.36141
  Beta virt. eigenvalues --    3.37263   3.41390   3.41927   3.47513   3.47814
  Beta virt. eigenvalues --    3.49301   3.51640   3.53113   3.56027   3.56324
  Beta virt. eigenvalues --    3.58517   3.89950   4.02146   4.10843   4.34290
  Beta virt. eigenvalues --    4.36153   4.42403   4.47692   4.50601   4.52473
  Beta virt. eigenvalues --    4.55449   4.58300   4.63939   4.77437   4.80451
  Beta virt. eigenvalues --    4.83663   4.87982  40.55546
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.779864  -0.610902  -0.298804  -0.025415  -0.009855   0.052055
     2  C   -0.610902   7.245425  -0.313847  -0.076691  -0.001807  -0.089201
     3  C   -0.298804  -0.313847   5.999097   0.472540   0.346671   0.396547
     4  H   -0.025415  -0.076691   0.472540   0.516424  -0.034861  -0.029952
     5  H   -0.009855  -0.001807   0.346671  -0.034861   0.530448  -0.033735
     6  H    0.052055  -0.089201   0.396547  -0.029952  -0.033735   0.574241
     7  N    0.313551  -0.377145  -0.115342  -0.020965   0.003307   0.025179
     8  H   -0.117529   0.394019   0.039012  -0.000987   0.003586  -0.014364
     9  H   -0.000706  -0.080934   0.033672  -0.003592  -0.001954   0.001631
    10  H    0.033871  -0.106460  -0.012889  -0.007386   0.006231   0.001802
    11  O    0.285862  -0.030546  -0.027022  -0.000003  -0.001441  -0.000258
    12  H   -0.042619   0.040627  -0.011107   0.006919  -0.006432   0.000385
    13  O    0.491527  -0.195709  -0.044213  -0.001125   0.000899  -0.001643
    14  Cu  -0.567801   0.426092   0.065141   0.016740   0.006647  -0.014013
    15  Cl   0.023130  -0.114607   0.023925  -0.002648  -0.001095   0.001719
    16  C   -0.017973   0.006720  -0.014624   0.000059  -0.000916   0.000123
    17  C    0.007362   0.017543   0.007052   0.000241   0.000545  -0.000233
    18  C    0.002254   0.000666  -0.000987   0.000028  -0.000019  -0.000036
    19  H   -0.000799   0.000311   0.000176  -0.000001   0.000006  -0.000003
    20  H   -0.000789   0.000605   0.000080  -0.000005  -0.000003   0.000004
    21  H    0.000902  -0.000294  -0.000098   0.000003   0.000001  -0.000001
    22  N    0.082180  -0.060026  -0.022229   0.000327   0.000245  -0.000277
    23  H    0.000628  -0.002462   0.000563  -0.000046   0.000028   0.000041
    24  H    0.004117  -0.004208  -0.002404  -0.000042   0.000028  -0.000018
    25  H    0.002426  -0.001014   0.001217   0.000056   0.000034  -0.000036
    26  O    0.001222  -0.000359   0.000005   0.000010   0.000015  -0.000001
    27  H   -0.001615   0.000683  -0.000173   0.000010   0.000035  -0.000003
    28  O    0.019663  -0.000566  -0.008476   0.000204   0.000183  -0.000076
               7          8          9         10         11         12
     1  C    0.313551  -0.117529  -0.000706   0.033871   0.285862  -0.042619
     2  C   -0.377145   0.394019  -0.080934  -0.106460  -0.030546   0.040627
     3  C   -0.115342   0.039012   0.033672  -0.012889  -0.027022  -0.011107
     4  H   -0.020965  -0.000987  -0.003592  -0.007386  -0.000003   0.006919
     5  H    0.003307   0.003586  -0.001954   0.006231  -0.001441  -0.006432
     6  H    0.025179  -0.014364   0.001631   0.001802  -0.000258   0.000385
     7  N    7.475064  -0.045681   0.353054   0.385399  -0.004710   0.006862
     8  H   -0.045681   0.495188   0.012156  -0.008629  -0.001445  -0.009131
     9  H    0.353054   0.012156   0.372171  -0.019238  -0.000453  -0.000094
    10  H    0.385399  -0.008629  -0.019238   0.339960  -0.000357  -0.000485
    11  O   -0.004710  -0.001445  -0.000453  -0.000357   8.007397   0.190205
    12  H    0.006862  -0.009131  -0.000094  -0.000485   0.190205   0.421288
    13  O    0.050391  -0.000907  -0.000225   0.006583  -0.049650   0.010184
    14  Cu  -0.550649   0.013304  -0.031713  -0.020189  -0.014867  -0.011987
    15  Cl   0.123036   0.014448   0.010611   0.007199   0.001011   0.001601
    16  C    0.012030   0.001777   0.007859  -0.002301  -0.001099  -0.000085
    17  C   -0.044726  -0.004263  -0.012221  -0.001205  -0.000115  -0.000017
    18  C    0.002766   0.000233   0.000924  -0.000129  -0.000189   0.000108
    19  H   -0.000116   0.000089   0.000095   0.000152  -0.000006   0.000000
    20  H    0.000102   0.000027   0.000059   0.000031  -0.000015  -0.000012
    21  H   -0.000028  -0.000041  -0.000032  -0.000078  -0.000004   0.000004
    22  N    0.048277  -0.005712  -0.000188  -0.000178   0.000180   0.000741
    23  H    0.001331  -0.000020   0.000283   0.000344   0.000108  -0.000069
    24  H    0.001253   0.000153   0.000452  -0.000114   0.000118   0.000024
    25  H    0.008329   0.001160   0.000423   0.000395  -0.000248   0.000238
    26  O    0.000621  -0.000051  -0.000548   0.000082   0.000003   0.000006
    27  H   -0.000188   0.000010  -0.000580   0.000144  -0.000013   0.000003
    28  O    0.018943  -0.000270  -0.001975  -0.000042   0.000233   0.000131
              13         14         15         16         17         18
     1  C    0.491527  -0.567801   0.023130  -0.017973   0.007362   0.002254
     2  C   -0.195709   0.426092  -0.114607   0.006720   0.017543   0.000666
     3  C   -0.044213   0.065141   0.023925  -0.014624   0.007052  -0.000987
     4  H   -0.001125   0.016740  -0.002648   0.000059   0.000241   0.000028
     5  H    0.000899   0.006647  -0.001095  -0.000916   0.000545  -0.000019
     6  H   -0.001643  -0.014013   0.001719   0.000123  -0.000233  -0.000036
     7  N    0.050391  -0.550649   0.123036   0.012030  -0.044726   0.002766
     8  H   -0.000907   0.013304   0.014448   0.001777  -0.004263   0.000233
     9  H   -0.000225  -0.031713   0.010611   0.007859  -0.012221   0.000924
    10  H    0.006583  -0.020189   0.007199  -0.002301  -0.001205  -0.000129
    11  O   -0.049650  -0.014867   0.001011  -0.001099  -0.000115  -0.000189
    12  H    0.010184  -0.011987   0.001601  -0.000085  -0.000017   0.000108
    13  O    8.136232   0.022478  -0.037399   0.038432  -0.026506   0.003333
    14  Cu   0.022478  29.834842  -0.038280  -0.252126   0.173930  -0.054801
    15  Cl  -0.037399  -0.038280  17.156240  -0.009539   0.022837  -0.002270
    16  C    0.038432  -0.252126  -0.009539   6.073838  -1.459757   0.156055
    17  C   -0.026506   0.173930   0.022837  -1.459757   8.106557  -0.224090
    18  C    0.003333  -0.054801  -0.002270   0.156055  -0.224090   5.335313
    19  H   -0.000236  -0.001978  -0.000623  -0.024184   0.024938   0.359085
    20  H   -0.000263   0.017356  -0.000661  -0.007736  -0.063778   0.433805
    21  H    0.000041  -0.011876   0.000246   0.032036  -0.124761   0.454362
    22  N    0.021823  -0.231567   0.080254   0.206168  -0.344999   0.045602
    23  H   -0.002414   0.000136  -0.000562  -0.061841   0.448818  -0.068001
    24  H    0.004687  -0.031631  -0.003597   0.036733  -0.095635   0.008806
    25  H   -0.002711  -0.021428  -0.008375  -0.004419  -0.038701  -0.004989
    26  O   -0.000345   0.000652  -0.000218   0.310183  -0.103831  -0.020116
    27  H    0.000739   0.004166  -0.000156   0.012893  -0.012859   0.003729
    28  O   -0.009344   0.054862   0.005367   0.395663  -0.059424  -0.027608
              19         20         21         22         23         24
     1  C   -0.000799  -0.000789   0.000902   0.082180   0.000628   0.004117
     2  C    0.000311   0.000605  -0.000294  -0.060026  -0.002462  -0.004208
     3  C    0.000176   0.000080  -0.000098  -0.022229   0.000563  -0.002404
     4  H   -0.000001  -0.000005   0.000003   0.000327  -0.000046  -0.000042
     5  H    0.000006  -0.000003   0.000001   0.000245   0.000028   0.000028
     6  H   -0.000003   0.000004  -0.000001  -0.000277   0.000041  -0.000018
     7  N   -0.000116   0.000102  -0.000028   0.048277   0.001331   0.001253
     8  H    0.000089   0.000027  -0.000041  -0.005712  -0.000020   0.000153
     9  H    0.000095   0.000059  -0.000032  -0.000188   0.000283   0.000452
    10  H    0.000152   0.000031  -0.000078  -0.000178   0.000344  -0.000114
    11  O   -0.000006  -0.000015  -0.000004   0.000180   0.000108   0.000118
    12  H    0.000000  -0.000012   0.000004   0.000741  -0.000069   0.000024
    13  O   -0.000236  -0.000263   0.000041   0.021823  -0.002414   0.004687
    14  Cu  -0.001978   0.017356  -0.011876  -0.231567   0.000136  -0.031631
    15  Cl  -0.000623  -0.000661   0.000246   0.080254  -0.000562  -0.003597
    16  C   -0.024184  -0.007736   0.032036   0.206168  -0.061841   0.036733
    17  C    0.024938  -0.063778  -0.124761  -0.344999   0.448818  -0.095635
    18  C    0.359085   0.433805   0.454362   0.045602  -0.068001   0.008806
    19  H    0.534750  -0.037148  -0.031982  -0.008654   0.012938   0.003499
    20  H   -0.037148   0.515921  -0.017898  -0.004387  -0.015253  -0.005667
    21  H   -0.031982  -0.017898   0.494948   0.016129  -0.010042   0.000958
    22  N   -0.008654  -0.004387   0.016129   7.174379  -0.037811   0.362279
    23  H    0.012938  -0.015253  -0.010042  -0.037811   0.508550   0.004947
    24  H    0.003499  -0.005667   0.000958   0.362279   0.004947   0.322730
    25  H    0.003937  -0.001570  -0.001597   0.329937   0.001711  -0.014388
    26  O   -0.006811   0.000950   0.009531   0.009897  -0.007551   0.001347
    27  H   -0.000176   0.000142  -0.000873   0.002899  -0.000298   0.000257
    28  O    0.000070  -0.001184  -0.000138   0.008460  -0.002440   0.004440
              25         26         27         28
     1  C    0.002426   0.001222  -0.001615   0.019663
     2  C   -0.001014  -0.000359   0.000683  -0.000566
     3  C    0.001217   0.000005  -0.000173  -0.008476
     4  H    0.000056   0.000010   0.000010   0.000204
     5  H    0.000034   0.000015   0.000035   0.000183
     6  H   -0.000036  -0.000001  -0.000003  -0.000076
     7  N    0.008329   0.000621  -0.000188   0.018943
     8  H    0.001160  -0.000051   0.000010  -0.000270
     9  H    0.000423  -0.000548  -0.000580  -0.001975
    10  H    0.000395   0.000082   0.000144  -0.000042
    11  O   -0.000248   0.000003  -0.000013   0.000233
    12  H    0.000238   0.000006   0.000003   0.000131
    13  O   -0.002711  -0.000345   0.000739  -0.009344
    14  Cu  -0.021428   0.000652   0.004166   0.054862
    15  Cl  -0.008375  -0.000218  -0.000156   0.005367
    16  C   -0.004419   0.310183   0.012893   0.395663
    17  C   -0.038701  -0.103831  -0.012859  -0.059424
    18  C   -0.004989  -0.020116   0.003729  -0.027608
    19  H    0.003937  -0.006811  -0.000176   0.000070
    20  H   -0.001570   0.000950   0.000142  -0.001184
    21  H   -0.001597   0.009531  -0.000873  -0.000138
    22  N    0.329937   0.009897   0.002899   0.008460
    23  H    0.001711  -0.007551  -0.000298  -0.002440
    24  H   -0.014388   0.001347   0.000257   0.004440
    25  H    0.324333   0.000151  -0.000186   0.007180
    26  O    0.000151   8.086855   0.231247  -0.114460
    27  H   -0.000186   0.231247   0.330294  -0.004415
    28  O    0.007180  -0.114460  -0.004415   8.097583
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.034986   0.036815  -0.000205  -0.000070   0.000810  -0.001505
     2  C    0.036815  -0.035984   0.003358   0.000706  -0.001494   0.001719
     3  C   -0.000205   0.003358  -0.003910  -0.000104   0.000479  -0.000393
     4  H   -0.000070   0.000706  -0.000104   0.000026   0.000006  -0.000015
     5  H    0.000810  -0.001494   0.000479   0.000006  -0.000268   0.000218
     6  H   -0.001505   0.001719  -0.000393  -0.000015   0.000218   0.000529
     7  N   -0.006262   0.003959  -0.002169  -0.000603  -0.000031  -0.000024
     8  H    0.003009  -0.006438   0.001503  -0.000109  -0.000064   0.000408
     9  H   -0.001883   0.001579  -0.000539   0.000065   0.000332  -0.000284
    10  H    0.000149  -0.000373   0.000048  -0.000004  -0.000096   0.000079
    11  O    0.000506   0.000035   0.000110   0.000016  -0.000048  -0.000021
    12  H    0.000352  -0.000309   0.000028  -0.000009  -0.000061   0.000090
    13  O    0.002479  -0.002024   0.000850   0.000029  -0.000162   0.000136
    14  Cu   0.009289  -0.013494   0.002720   0.000053   0.000628  -0.000431
    15  Cl  -0.002497  -0.001161   0.000905  -0.000054  -0.000112   0.000092
    16  C   -0.004671   0.012093  -0.002782   0.000053   0.000352  -0.000201
    17  C    0.004041  -0.009693   0.002223  -0.000045  -0.000256   0.000156
    18  C   -0.000667   0.000468  -0.000024   0.000003   0.000004  -0.000004
    19  H    0.000065  -0.000124   0.000013   0.000000  -0.000002   0.000001
    20  H    0.000032  -0.000047   0.000005   0.000000   0.000000   0.000000
    21  H   -0.000063   0.000081  -0.000008   0.000000   0.000001   0.000000
    22  N    0.000282   0.005722  -0.001888   0.000025   0.000084  -0.000043
    23  H    0.000341  -0.000515   0.000127  -0.000002  -0.000006   0.000005
    24  H   -0.000268   0.000406  -0.000002   0.000000   0.000006  -0.000003
    25  H   -0.000436   0.000022  -0.000003  -0.000003  -0.000012   0.000010
    26  O   -0.000141  -0.000080   0.000036   0.000000  -0.000003   0.000000
    27  H   -0.000036   0.000136  -0.000045   0.000001   0.000006  -0.000003
    28  O   -0.005366  -0.001608   0.002084  -0.000035  -0.000154   0.000042
               7          8          9         10         11         12
     1  C   -0.006262   0.003009  -0.001883   0.000149   0.000506   0.000352
     2  C    0.003959  -0.006438   0.001579  -0.000373   0.000035  -0.000309
     3  C   -0.002169   0.001503  -0.000539   0.000048   0.000110   0.000028
     4  H   -0.000603  -0.000109   0.000065  -0.000004   0.000016  -0.000009
     5  H   -0.000031  -0.000064   0.000332  -0.000096  -0.000048  -0.000061
     6  H   -0.000024   0.000408  -0.000284   0.000079  -0.000021   0.000090
     7  N    0.164649  -0.000003  -0.005359  -0.002527   0.000056   0.000078
     8  H   -0.000003  -0.000141   0.000535   0.000172  -0.000054  -0.000164
     9  H   -0.005359   0.000535  -0.001562   0.000566   0.000022   0.000037
    10  H   -0.002527   0.000172   0.000566  -0.002822  -0.000044  -0.000019
    11  O    0.000056  -0.000054   0.000022  -0.000044  -0.000628   0.000120
    12  H    0.000078  -0.000164   0.000037  -0.000019   0.000120  -0.000088
    13  O   -0.002030  -0.000148   0.000578  -0.000360  -0.000358  -0.000017
    14  Cu  -0.048477   0.002360   0.002114   0.003194   0.000313  -0.000074
    15  Cl  -0.019105  -0.000316   0.001285  -0.000667  -0.000095  -0.000057
    16  C    0.002655   0.000675  -0.004211   0.000756   0.000360   0.000189
    17  C   -0.000116  -0.000688   0.003278  -0.000496  -0.000259  -0.000150
    18  C   -0.001377   0.000067  -0.000035  -0.000053   0.000007  -0.000002
    19  H   -0.000009  -0.000008   0.000038  -0.000014  -0.000001  -0.000001
    20  H   -0.000011  -0.000002   0.000010   0.000000   0.000000   0.000000
    21  H   -0.000025   0.000004  -0.000021   0.000004   0.000001   0.000001
    22  N    0.014487  -0.000185  -0.002214   0.000165   0.000096   0.000109
    23  H    0.000048  -0.000025   0.000109   0.000004  -0.000027  -0.000010
    24  H   -0.000197   0.000027  -0.000049   0.000020  -0.000007   0.000001
    25  H   -0.000337  -0.000026   0.000065  -0.000060   0.000009  -0.000014
    26  O   -0.000406   0.000010   0.000138  -0.000021  -0.000001  -0.000003
    27  H    0.000000   0.000007  -0.000060   0.000004   0.000003   0.000003
    28  O   -0.022545   0.000290   0.003377  -0.000491  -0.000083  -0.000113
              13         14         15         16         17         18
     1  C    0.002479   0.009289  -0.002497  -0.004671   0.004041  -0.000667
     2  C   -0.002024  -0.013494  -0.001161   0.012093  -0.009693   0.000468
     3  C    0.000850   0.002720   0.000905  -0.002782   0.002223  -0.000024
     4  H    0.000029   0.000053  -0.000054   0.000053  -0.000045   0.000003
     5  H   -0.000162   0.000628  -0.000112   0.000352  -0.000256   0.000004
     6  H    0.000136  -0.000431   0.000092  -0.000201   0.000156  -0.000004
     7  N   -0.002030  -0.048477  -0.019105   0.002655  -0.000116  -0.001377
     8  H   -0.000148   0.002360  -0.000316   0.000675  -0.000688   0.000067
     9  H    0.000578   0.002114   0.001285  -0.004211   0.003278  -0.000035
    10  H   -0.000360   0.003194  -0.000667   0.000756  -0.000496  -0.000053
    11  O   -0.000358   0.000313  -0.000095   0.000360  -0.000259   0.000007
    12  H   -0.000017  -0.000074  -0.000057   0.000189  -0.000150  -0.000002
    13  O   -0.007374   0.010285  -0.001374   0.006082  -0.005113   0.000185
    14  Cu   0.010285   0.750629   0.041076  -0.004612  -0.000620   0.003670
    15  Cl  -0.001374   0.041076   0.112604   0.003774  -0.006009   0.000808
    16  C    0.006082  -0.004612   0.003774  -0.155408   0.156918  -0.009348
    17  C   -0.005113  -0.000620  -0.006009   0.156918  -0.156153   0.008777
    18  C    0.000185   0.003670   0.000808  -0.009348   0.008777  -0.000289
    19  H   -0.000033  -0.000333  -0.000075   0.003206  -0.003174   0.000174
    20  H    0.000012  -0.000306   0.000012   0.000989  -0.000842   0.000185
    21  H    0.000031   0.000605   0.000044  -0.005361   0.003994   0.000690
    22  N    0.001272  -0.062642  -0.009143  -0.044087   0.050211  -0.006429
    23  H   -0.000260  -0.000551  -0.000141   0.007954  -0.008659   0.000880
    24  H   -0.000121   0.002527   0.000358  -0.001454   0.001149   0.000385
    25  H   -0.000036   0.003434  -0.000942   0.003159  -0.002433  -0.000477
    26  O   -0.000041  -0.000163  -0.000054   0.003509  -0.004941   0.000597
    27  H    0.000042  -0.000100  -0.000011  -0.001850   0.001541  -0.000081
    28  O   -0.002433   0.019664  -0.000396   0.032114  -0.035001   0.003151
              19         20         21         22         23         24
     1  C    0.000065   0.000032  -0.000063   0.000282   0.000341  -0.000268
     2  C   -0.000124  -0.000047   0.000081   0.005722  -0.000515   0.000406
     3  C    0.000013   0.000005  -0.000008  -0.001888   0.000127  -0.000002
     4  H    0.000000   0.000000   0.000000   0.000025  -0.000002   0.000000
     5  H   -0.000002   0.000000   0.000001   0.000084  -0.000006   0.000006
     6  H    0.000001   0.000000   0.000000  -0.000043   0.000005  -0.000003
     7  N   -0.000009  -0.000011  -0.000025   0.014487   0.000048  -0.000197
     8  H   -0.000008  -0.000002   0.000004  -0.000185  -0.000025   0.000027
     9  H    0.000038   0.000010  -0.000021  -0.002214   0.000109  -0.000049
    10  H   -0.000014   0.000000   0.000004   0.000165   0.000004   0.000020
    11  O   -0.000001   0.000000   0.000001   0.000096  -0.000027  -0.000007
    12  H   -0.000001   0.000000   0.000001   0.000109  -0.000010   0.000001
    13  O   -0.000033   0.000012   0.000031   0.001272  -0.000260  -0.000121
    14  Cu  -0.000333  -0.000306   0.000605  -0.062642  -0.000551   0.002527
    15  Cl  -0.000075   0.000012   0.000044  -0.009143  -0.000141   0.000358
    16  C    0.003206   0.000989  -0.005361  -0.044087   0.007954  -0.001454
    17  C   -0.003174  -0.000842   0.003994   0.050211  -0.008659   0.001149
    18  C    0.000174   0.000185   0.000690  -0.006429   0.000880   0.000385
    19  H   -0.000344  -0.000062   0.000312   0.000902  -0.000173   0.000081
    20  H   -0.000062   0.000011   0.000111   0.000057  -0.000077   0.000119
    21  H    0.000312   0.000111   0.000431  -0.000668   0.000383  -0.000058
    22  N    0.000902   0.000057  -0.000668   0.144826   0.002309  -0.004120
    23  H   -0.000173  -0.000077   0.000383   0.002309  -0.000797  -0.000016
    24  H    0.000081   0.000119  -0.000058  -0.004120  -0.000016  -0.002765
    25  H   -0.000073  -0.000021   0.000035  -0.000622   0.000042   0.000304
    26  O   -0.000053  -0.000007   0.000050  -0.000073  -0.000140   0.000049
    27  H    0.000027   0.000003  -0.000057  -0.000241   0.000085  -0.000001
    28  O   -0.000239   0.000011   0.000253  -0.013845  -0.000644   0.000481
              25         26         27         28
     1  C   -0.000436  -0.000141  -0.000036  -0.005366
     2  C    0.000022  -0.000080   0.000136  -0.001608
     3  C   -0.000003   0.000036  -0.000045   0.002084
     4  H   -0.000003   0.000000   0.000001  -0.000035
     5  H   -0.000012  -0.000003   0.000006  -0.000154
     6  H    0.000010   0.000000  -0.000003   0.000042
     7  N   -0.000337  -0.000406   0.000000  -0.022545
     8  H   -0.000026   0.000010   0.000007   0.000290
     9  H    0.000065   0.000138  -0.000060   0.003377
    10  H   -0.000060  -0.000021   0.000004  -0.000491
    11  O    0.000009  -0.000001   0.000003  -0.000083
    12  H   -0.000014  -0.000003   0.000003  -0.000113
    13  O   -0.000036  -0.000041   0.000042  -0.002433
    14  Cu   0.003434  -0.000163  -0.000100   0.019664
    15  Cl  -0.000942  -0.000054  -0.000011  -0.000396
    16  C    0.003159   0.003509  -0.001850   0.032114
    17  C   -0.002433  -0.004941   0.001541  -0.035001
    18  C   -0.000477   0.000597  -0.000081   0.003151
    19  H   -0.000073  -0.000053   0.000027  -0.000239
    20  H   -0.000021  -0.000007   0.000003   0.000011
    21  H    0.000035   0.000050  -0.000057   0.000253
    22  N   -0.000622  -0.000073  -0.000241  -0.013845
    23  H    0.000042  -0.000140   0.000085  -0.000644
    24  H    0.000304   0.000049  -0.000001   0.000481
    25  H   -0.003351  -0.000093   0.000025  -0.001335
    26  O   -0.000093   0.001941   0.000410   0.000223
    27  H    0.000025   0.000410  -0.000180   0.000317
    28  O   -0.001335   0.000223   0.000317   0.046974
 Mulliken charges and spin densities:
               1          2
     1  C    0.594191  -0.000885
     2  C   -0.065914  -0.006245
     3  C   -0.513484   0.002417
     4  H    0.190159  -0.000067
     5  H    0.193207   0.000157
     6  H    0.130121   0.000559
     7  N   -0.669948   0.074320
     8  H    0.233867   0.000696
     9  H    0.361061  -0.002087
    10  H    0.397487  -0.002885
    11  O   -0.352676   0.000027
    12  H    0.402712  -0.000085
    13  O   -0.414659   0.000097
    14  Cu   0.218558   0.720760
    15  Cl  -0.251593   0.118750
    16  C    0.566031   0.000856
    17  C   -0.192703  -0.002360
    18  C   -0.403834   0.001265
    19  H    0.172672   0.000102
    20  H    0.187285   0.000182
    21  H    0.190579   0.000770
    22  N   -0.673750   0.074348
    23  H    0.228382   0.000244
    24  H    0.400875  -0.003149
    25  H    0.418136  -0.003170
    26  O   -0.398484   0.000743
    27  H    0.434285  -0.000054
    28  O   -0.382563   0.024694
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.594191  -0.000885
     2  C    0.167952  -0.005548
     3  C    0.000002   0.003066
     7  N    0.088600   0.069348
    11  O    0.050036  -0.000057
    13  O   -0.414659   0.000097
    14  Cu   0.218558   0.720760
    15  Cl  -0.251593   0.118750
    16  C    0.566031   0.000856
    17  C    0.035679  -0.002116
    18  C    0.146703   0.002319
    22  N    0.145261   0.068028
    26  O    0.035801   0.000689
    28  O   -0.382563   0.024694
 APT charges:
               1
     1  C    1.241603
     2  C    0.197567
     3  C    0.021272
     4  H    0.032696
     5  H    0.013162
     6  H    0.004064
     7  N   -0.516218
     8  H    0.059048
     9  H    0.177252
    10  H    0.209566
    11  O   -0.768737
    12  H    0.361716
    13  O   -0.904771
    14  Cu   1.335558
    15  Cl  -0.651217
    16  C    1.281479
    17  C    0.235480
    18  C    0.029515
    19  H    0.013068
    20  H    0.029222
    21  H    0.044479
    22  N   -0.529131
    23  H    0.032499
    24  H    0.205585
    25  H    0.222821
    26  O   -0.784768
    27  H    0.375875
    28  O   -0.968684
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.241603
     2  C    0.256615
     3  C    0.071194
     7  N   -0.129400
    11  O   -0.407021
    13  O   -0.904771
    14  Cu   1.335558
    15  Cl  -0.651217
    16  C    1.281479
    17  C    0.267979
    18  C    0.116283
    22  N   -0.100725
    26  O   -0.408893
    28  O   -0.968684
 Electronic spatial extent (au):  <R**2>=           3988.5613
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.9758    Y=             -4.6825    Z=             -2.8774  Tot=              5.5819
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -33.1355   YY=            -94.6088   ZZ=            -86.9189
   XY=             -7.7034   XZ=             -5.8920   YZ=              5.7212
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             38.4189   YY=            -23.0544   ZZ=            -15.3645
   XY=             -7.7034   XZ=             -5.8920   YZ=              5.7212
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             46.2831  YYY=            -55.3214  ZZZ=            -24.3285  XYY=            -33.8305
  XXY=            -27.8108  XXZ=              6.5866  XZZ=             -1.6791  YZZ=              2.3249
  YYZ=            -19.6923  XYZ=            -13.7143
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2556.2321 YYYY=          -1075.2367 ZZZZ=           -473.3202 XXXY=           -124.1254
 XXXZ=             54.5202 YYYX=             37.7631 YYYZ=             49.5450 ZZZX=            -19.3267
 ZZZY=             12.3408 XXYY=           -647.2931 XXZZ=           -557.8571 YYZZ=           -248.8741
 XXYZ=              9.6174 YYXZ=             32.2776 ZZXY=             12.3926
 N-N= 1.575560650459D+03 E-N=-9.659435864253D+03  KE= 2.739252953013D+03
  Exact polarizability: 149.858   1.881 118.593  -5.081   3.046 101.474
 Approx polarizability: 151.649   5.449 135.956  -3.184   2.131 126.699
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00029       0.32337       0.11538       0.10786
     2  C(13)             -0.00215      -2.41994      -0.86350      -0.80721
     3  C(13)              0.00191       2.15106       0.76755       0.71752
     4  H(1)               0.00005       0.23096       0.08241       0.07704
     5  H(1)              -0.00002      -0.07567      -0.02700      -0.02524
     6  H(1)               0.00037       1.66294       0.59338       0.55470
     7  N(14)              0.07438      24.03402       8.57594       8.01689
     8  H(1)               0.00005       0.23604       0.08423       0.07874
     9  H(1)              -0.00076      -3.39609      -1.21181      -1.13281
    10  H(1)              -0.00138      -6.17181      -2.20226      -2.05870
    11  O(17)             -0.00026       0.15608       0.05569       0.05206
    12  H(1)               0.00000      -0.01445      -0.00516      -0.00482
    13  O(17)             -0.00201       1.22122       0.43576       0.40736
    14  Cu(63)            -0.04688     -55.60226     -19.84027     -18.54692
    15  Cl(35)             0.04720      20.69466       7.38437       6.90300
    16  C(13)             -0.00215      -2.41299      -0.86101      -0.80489
    17  C(13)             -0.00219      -2.46463      -0.87944      -0.82211
    18  C(13)              0.00095       1.07246       0.38268       0.35774
    19  H(1)              -0.00003      -0.14905      -0.05318      -0.04972
    20  H(1)               0.00013       0.58275       0.20794       0.19438
    21  H(1)               0.00043       1.91955       0.68494       0.64029
    22  N(14)              0.07732      24.98160       8.91405       8.33296
    23  H(1)               0.00008       0.35760       0.12760       0.11928
    24  H(1)              -0.00150      -6.69212      -2.38791      -2.23225
    25  H(1)              -0.00156      -6.96785      -2.48630      -2.32422
    26  O(17)             -0.00042       0.25251       0.09010       0.08423
    27  H(1)               0.00003       0.12311       0.04393       0.04107
    28  O(17)              0.05313     -32.20435     -11.49131     -10.74222
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.002905     -0.002468     -0.000438
     2   Atom        0.009504     -0.004473     -0.005031
     3   Atom        0.004096     -0.001276     -0.002820
     4   Atom        0.002675     -0.001530     -0.001145
     5   Atom        0.001391      0.000242     -0.001632
     6   Atom        0.001919     -0.000855     -0.001064
     7   Atom        0.093995     -0.062973     -0.031021
     8   Atom        0.007969     -0.004064     -0.003905
     9   Atom       -0.000345      0.001371     -0.001026
    10   Atom        0.003994     -0.004338      0.000344
    11   Atom        0.001009     -0.001091      0.000082
    12   Atom        0.001134     -0.000650     -0.000484
    13   Atom       -0.002094      0.000031      0.002063
    14   Atom        1.495013      0.752022     -2.247034
    15   Atom       -0.210013      0.520435     -0.310422
    16   Atom        0.005445     -0.000791     -0.004654
    17   Atom        0.006582     -0.000894     -0.005689
    18   Atom        0.005325     -0.002798     -0.002527
    19   Atom        0.003643     -0.001947     -0.001697
    20   Atom        0.002793     -0.001493     -0.001299
    21   Atom        0.002086     -0.000830     -0.001257
    22   Atom        0.095992     -0.065517     -0.030475
    23   Atom        0.001616     -0.001498     -0.000118
    24   Atom        0.007410      0.001803     -0.009213
    25   Atom       -0.002204     -0.009268      0.011472
    26   Atom        0.006593     -0.001229     -0.005363
    27   Atom        0.000060      0.001900     -0.001959
    28   Atom       -0.005550      0.062905     -0.057355
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.005147      0.004440     -0.004069
     2   Atom       -0.004237      0.001634     -0.000299
     3   Atom       -0.003243     -0.000356      0.000051
     4   Atom       -0.000884     -0.001383      0.000228
     5   Atom       -0.002256     -0.000447      0.000372
     6   Atom       -0.000983      0.000369     -0.000018
     7   Atom       -0.047183     -0.088529      0.024407
     8   Atom        0.000602      0.002299      0.000739
     9   Atom       -0.004991     -0.008217      0.012952
    10   Atom        0.003989     -0.014876     -0.006808
    11   Atom       -0.001777      0.001794     -0.001501
    12   Atom       -0.001226      0.001333     -0.000682
    13   Atom       -0.006509      0.008749     -0.009702
    14   Atom        0.565434     -1.980401      1.986621
    15   Atom        0.366142      0.088415      0.209132
    16   Atom        0.007916     -0.006786      0.005932
    17   Atom        0.006118     -0.003926      0.000676
    18   Atom        0.001067      0.000210      0.000418
    19   Atom       -0.000245      0.000752     -0.000036
    20   Atom       -0.000540     -0.001449      0.000315
    21   Atom        0.000906     -0.000522     -0.000172
    22   Atom       -0.056401     -0.096363      0.030585
    23   Atom        0.002795     -0.004403     -0.002438
    24   Atom       -0.014942     -0.001975     -0.003477
    25   Atom       -0.003735     -0.008646      0.011664
    26   Atom        0.009180     -0.007527     -0.000781
    27   Atom        0.002711      0.000412      0.001052
    28   Atom        0.094569      0.034668      0.037233
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0061    -0.817    -0.292    -0.273  0.3082  0.8702  0.3844
     1 C(13)  Bbb    -0.0035    -0.465    -0.166    -0.155 -0.6297 -0.1163  0.7681
              Bcc     0.0096     1.282     0.457     0.427  0.7131 -0.4788  0.5121
 
              Baa    -0.0057    -0.765    -0.273    -0.255  0.2856  0.9140 -0.2883
     2 C(13)  Bbb    -0.0052    -0.692    -0.247    -0.231 -0.0177  0.3058  0.9519
              Bcc     0.0109     1.457     0.520     0.486  0.9582 -0.2668  0.1036
 
              Baa    -0.0029    -0.392    -0.140    -0.131  0.3037  0.5740  0.7605
     3 C(13)  Bbb    -0.0027    -0.364    -0.130    -0.121  0.2997  0.7001 -0.6481
              Bcc     0.0056     0.756     0.270     0.252  0.9044 -0.4247 -0.0407
 
              Baa    -0.0017    -0.920    -0.328    -0.307  0.2814  0.9063  0.3154
     4 H(1)   Bbb    -0.0016    -0.838    -0.299    -0.279  0.2142 -0.3797  0.9000
              Bcc     0.0033     1.758     0.627     0.586  0.9354 -0.1857 -0.3010
 
              Baa    -0.0017    -0.909    -0.324    -0.303  0.0332 -0.1504  0.9881
     5 H(1)   Bbb    -0.0015    -0.806    -0.288    -0.269  0.6203  0.7782  0.0976
              Bcc     0.0032     1.715     0.612     0.572  0.7836 -0.6097 -0.1191
 
              Baa    -0.0012    -0.659    -0.235    -0.220  0.3039  0.7587 -0.5762
     6 H(1)   Bbb    -0.0010    -0.552    -0.197    -0.184  0.0915  0.5788  0.8103
              Bcc     0.0023     1.211     0.432     0.404  0.9483 -0.2990  0.1065
 
              Baa    -0.0769    -2.965    -1.058    -0.989  0.4677  0.0371  0.8831
     7 N(14)  Bbb    -0.0760    -2.933    -1.046    -0.978  0.1944  0.9703 -0.1437
              Bcc     0.1529     5.898     2.105     1.967  0.8622 -0.2389 -0.4467
 
              Baa    -0.0048    -2.586    -0.923    -0.862 -0.1067 -0.6386  0.7621
     8 H(1)   Bbb    -0.0036    -1.918    -0.684    -0.640 -0.1633  0.7673  0.6201
              Bcc     0.0084     4.504     1.607     1.502  0.9808  0.0582  0.1861
 
              Baa    -0.0136    -7.238    -2.583    -2.414  0.2596 -0.5817  0.7709
     9 H(1)   Bbb    -0.0043    -2.315    -0.826    -0.772  0.8516  0.5144  0.1014
              Bcc     0.0179     9.553     3.409     3.187 -0.4555  0.6301  0.6289
 
              Baa    -0.0136    -7.270    -2.594    -2.425  0.5708  0.3116  0.7596
    10 H(1)   Bbb    -0.0059    -3.150    -1.124    -1.051 -0.4314  0.9010 -0.0455
              Bcc     0.0195    10.421     3.718     3.476  0.6986  0.3018 -0.6487
 
              Baa    -0.0023     0.164     0.058     0.055  0.2950  0.8911  0.3449
    11 O(17)  Bbb    -0.0013     0.094     0.034     0.031 -0.6485 -0.0783  0.7571
              Bcc     0.0036    -0.258    -0.092    -0.086  0.7017 -0.4471  0.5548
 
              Baa    -0.0013    -0.680    -0.243    -0.227  0.4248  0.9031  0.0632
    12 H(1)   Bbb    -0.0012    -0.658    -0.235    -0.219 -0.4299  0.1398  0.8920
              Bcc     0.0025     1.338     0.478     0.446  0.7967 -0.4061  0.4476
 
              Baa    -0.0094     0.681     0.243     0.227 -0.5419  0.3909  0.7439
    13 O(17)  Bbb    -0.0076     0.549     0.196     0.183  0.6791  0.7252  0.1136
              Bcc     0.0170    -1.229    -0.439    -0.410  0.4951 -0.5667  0.6585
 
              Baa    -3.9877  -564.583  -201.457  -188.325  0.3477 -0.3974  0.8492
    14 Cu(63) Bbb     1.5614   221.060    78.880    73.738  0.4244  0.8743  0.2354
              Bcc     2.4263   343.522   122.577   114.587  0.8361 -0.2785 -0.4727
 
              Baa    -0.3628   -18.989    -6.776    -6.334  0.8358 -0.2283 -0.4993
    15 Cl(35) Bbb    -0.3595   -18.813    -6.713    -6.275  0.4014 -0.3665  0.8394
              Bcc     0.7223    37.803    13.489    12.610  0.3746  0.9020  0.2147
 
              Baa    -0.0143    -1.915    -0.683    -0.639  0.4627 -0.5705  0.6786
    16 C(13)  Bbb     0.0030     0.401     0.143     0.134 -0.2101  0.6731  0.7091
              Bcc     0.0113     1.514     0.540     0.505  0.8613  0.4706 -0.1916
 
              Baa    -0.0080    -1.068    -0.381    -0.356  0.3977 -0.4225  0.8145
    17 C(13)  Bbb    -0.0027    -0.357    -0.127    -0.119 -0.2873  0.7857  0.5478
              Bcc     0.0106     1.425     0.508     0.475  0.8714  0.4519 -0.1911
 
              Baa    -0.0032    -0.426    -0.152    -0.142 -0.0938  0.8489 -0.5201
    18 C(13)  Bbb    -0.0023    -0.309    -0.110    -0.103 -0.0952  0.5124  0.8535
              Bcc     0.0055     0.734     0.262     0.245  0.9910  0.1295  0.0328
 
              Baa    -0.0020    -1.044    -0.373    -0.348  0.0407  0.9989  0.0220
    19 H(1)   Bbb    -0.0018    -0.961    -0.343    -0.320 -0.1375 -0.0162  0.9904
              Bcc     0.0038     2.005     0.715     0.669  0.9897 -0.0433  0.1367
 
              Baa    -0.0018    -0.977    -0.349    -0.326  0.2167 -0.4580  0.8622
    20 H(1)   Bbb    -0.0015    -0.800    -0.286    -0.267  0.2474  0.8801  0.4053
              Bcc     0.0033     1.777     0.634     0.593  0.9444 -0.1255 -0.3040
 
              Baa    -0.0013    -0.715    -0.255    -0.239  0.1175  0.1230  0.9854
    21 H(1)   Bbb    -0.0011    -0.580    -0.207    -0.193 -0.2866  0.9543 -0.0849
              Bcc     0.0024     1.295     0.462     0.432  0.9508  0.2725 -0.1474
 
              Baa    -0.0833    -3.214    -1.147    -1.072  0.1678  0.9545 -0.2464
    22 N(14)  Bbb    -0.0825    -3.181    -1.135    -1.061  0.5029  0.1320  0.8542
              Bcc     0.1658     6.395     2.282     2.133  0.8479 -0.2673 -0.4579
 
              Baa    -0.0038    -2.003    -0.715    -0.668  0.5805  0.1464  0.8010
    23 H(1)   Bbb    -0.0031    -1.667    -0.595    -0.556 -0.4097  0.9026  0.1319
              Bcc     0.0069     3.670     1.309     1.224  0.7037  0.4048 -0.5839
 
              Baa    -0.0139    -7.420    -2.648    -2.475  0.4784  0.5974  0.6437
    24 H(1)   Bbb    -0.0059    -3.158    -1.127    -1.053 -0.4272 -0.4821  0.7649
              Bcc     0.0198    10.578     3.775     3.529  0.7673 -0.6408  0.0246
 
              Baa    -0.0145    -7.740    -2.762    -2.582 -0.0142  0.9104 -0.4135
    25 H(1)   Bbb    -0.0061    -3.250    -1.160    -1.084  0.9242  0.1698  0.3422
              Bcc     0.0206    10.991     3.922     3.666 -0.3817  0.3773  0.8438
 
              Baa    -0.0108     0.781     0.279     0.260  0.5478 -0.4695  0.6924
    26 O(17)  Bbb    -0.0042     0.300     0.107     0.100 -0.1810  0.7415  0.6460
              Bcc     0.0149    -1.081    -0.386    -0.361  0.8168  0.4793 -0.3212
 
              Baa    -0.0023    -1.242    -0.443    -0.414  0.3392 -0.4262  0.8386
    27 H(1)   Bbb    -0.0017    -0.915    -0.327    -0.305  0.7513 -0.4137 -0.5142
              Bcc     0.0040     2.157     0.770     0.719  0.5661  0.8045  0.1799
 
              Baa    -0.0778     5.633     2.010     1.879  0.7055 -0.3047 -0.6399
    28 O(17)  Bbb    -0.0642     4.642     1.656     1.549  0.4301 -0.5335  0.7283
              Bcc     0.1420   -10.275    -3.666    -3.427  0.5633  0.7890  0.2453
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sun Jul 25 12:23:09 2021, MaxMem=  4294967296 cpu:        17.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sun Jul 25 12:23:10 2021, MaxMem=  4294967296 cpu:        14.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 12:23:11 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 12:26:44 2021, MaxMem=  4294967296 cpu:      3409.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.83894977D-01-1.84225340D+00-1.13206811D+00
 Polarizability= 1.49857612D+02 1.88144039D+00 1.18592693D+02
                -5.08074577D+00 3.04551561D+00 1.01473579D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002665244   -0.000143354   -0.001189607
      2        6           0.000359301    0.000371630   -0.001243994
      3        6          -0.000006335    0.000121224   -0.000225650
      4        1           0.000033142   -0.000041378   -0.000007429
      5        1           0.000002170    0.000011894   -0.000009882
      6        1          -0.000000178    0.000040715    0.000001384
      7        7          -0.001089756   -0.003987148   -0.000595171
      8        1           0.000130375   -0.000030414   -0.000148714
      9        1           0.000123163   -0.000302565    0.000663490
     10        1          -0.000173319    0.000176854    0.000124526
     11        8           0.000200634    0.000028377    0.000299753
     12        1          -0.000023960    0.000018495   -0.000008582
     13        8          -0.004483632   -0.000472390    0.001567259
     14       29           0.006221728    0.005891270    0.005042262
     15       17          -0.002039832    0.000755653   -0.001433442
     16        6           0.001513005   -0.001008121    0.000381734
     17        6           0.000514069   -0.001162039    0.000168614
     18        6           0.000041154    0.000506535   -0.000022128
     19        1          -0.000029531   -0.000005990    0.000024877
     20        1          -0.000039223   -0.000007114   -0.000009503
     21        1           0.000107221    0.000001797    0.000026018
     22        7          -0.000638043   -0.001830635   -0.002213826
     23        1           0.000016929   -0.000093252   -0.000209494
     24        1           0.000513276    0.000301569    0.000074796
     25        1          -0.001051102   -0.000761606    0.000843294
     26        8           0.000026541    0.000189654    0.000205606
     27        1          -0.000037333    0.000047520   -0.000027518
     28        8          -0.002855707    0.001382820   -0.002078673
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006221728 RMS     0.001497529
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 12:26:45 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006475086 RMS     0.001039559
 Search for a local minimum.
 Step number   1 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10396D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00029   0.00169   0.00198   0.00289   0.00297
     Eigenvalues ---    0.00348   0.00638   0.00946   0.01209   0.01623
     Eigenvalues ---    0.02178   0.02725   0.02849   0.02946   0.03207
     Eigenvalues ---    0.03476   0.03825   0.03990   0.04065   0.04414
     Eigenvalues ---    0.04727   0.04785   0.04799   0.04838   0.04851
     Eigenvalues ---    0.04912   0.05057   0.05525   0.05573   0.05801
     Eigenvalues ---    0.06149   0.06771   0.07028   0.07516   0.09586
     Eigenvalues ---    0.11298   0.12616   0.13171   0.13356   0.13565
     Eigenvalues ---    0.14034   0.15267   0.15907   0.16070   0.16278
     Eigenvalues ---    0.16752   0.17826   0.18929   0.20395   0.21108
     Eigenvalues ---    0.24623   0.25165   0.26724   0.29962   0.30226
     Eigenvalues ---    0.31453   0.33826   0.34169   0.35762   0.35791
     Eigenvalues ---    0.35802   0.35877   0.35980   0.36461   0.36566
     Eigenvalues ---    0.36726   0.37221   0.46897   0.47313   0.47608
     Eigenvalues ---    0.47856   0.51051   0.52564   0.55856   0.57129
     Eigenvalues ---    0.81645   0.85456   0.94984
 RFO step:  Lambda=-3.69066548D-03 EMin= 2.88033448D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.12769515 RMS(Int)=  0.00412245
 Iteration  2 RMS(Cart)=  0.00728990 RMS(Int)=  0.00105216
 Iteration  3 RMS(Cart)=  0.00001538 RMS(Int)=  0.00105213
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00105213
 ITry= 1 IFail=0 DXMaxC= 4.96D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87873   0.00145   0.00000   0.00450   0.00450   2.88322
    R2        2.48005   0.00029   0.00000  -0.00188  -0.00188   2.47817
    R3        2.27633   0.00467   0.00000   0.00666   0.00666   2.28299
    R4        2.88157   0.00005   0.00000   0.00016   0.00016   2.88173
    R5        2.79174  -0.00145   0.00000  -0.00642  -0.00642   2.78532
    R6        2.05746  -0.00004   0.00000   0.00149   0.00149   2.05894
    R7        2.05067   0.00000   0.00000  -0.00013  -0.00013   2.05054
    R8        2.05434  -0.00001   0.00000  -0.00014  -0.00014   2.05419
    R9        2.05395   0.00000   0.00000   0.00008   0.00008   2.05403
   R10        1.91289  -0.00016   0.00000  -0.00090  -0.00090   1.91199
   R11        1.90941   0.00002   0.00000   0.00044   0.00044   1.90984
   R12        3.87644  -0.00054   0.00000  -0.02389  -0.02392   3.85252
   R13        1.80829  -0.00002   0.00000   0.00037   0.00037   1.80866
   R14        4.22850  -0.00043   0.00000  -0.04809  -0.04809   4.18040
   R15        3.84987   0.00006   0.00000  -0.00482  -0.00488   3.84499
   R16        3.86787   0.00118   0.00000   0.04470   0.04476   3.91263
   R17        2.86306  -0.00111   0.00000  -0.00357  -0.00356   2.85950
   R18        2.45677  -0.00020   0.00000   0.00112   0.00112   2.45789
   R19        2.31019  -0.00170   0.00000  -0.00312  -0.00305   2.30714
   R20        2.87933   0.00006   0.00000   0.00099   0.00099   2.88032
   R21        2.77556  -0.00014   0.00000   0.00154   0.00150   2.77707
   R22        2.05824  -0.00015   0.00000  -0.00077  -0.00077   2.05747
   R23        2.05480  -0.00002   0.00000  -0.00020  -0.00020   2.05459
   R24        2.05009   0.00000   0.00000   0.00002   0.00002   2.05011
   R25        2.04736  -0.00007   0.00000  -0.00008  -0.00008   2.04728
   R26        1.91111   0.00000   0.00000   0.00051   0.00051   1.91162
   R27        1.90859   0.00021   0.00000   0.00033   0.00033   1.90891
   R28        1.81971  -0.00003   0.00000  -0.00039  -0.00039   1.81932
    A1        2.06946  -0.00078   0.00000  -0.00005  -0.00005   2.06941
    A2        2.12166   0.00153   0.00000   0.00254   0.00254   2.12420
    A3        2.09163  -0.00075   0.00000  -0.00255  -0.00255   2.08908
    A4        1.99592   0.00031   0.00000  -0.00029  -0.00029   1.99562
    A5        1.88809  -0.00036   0.00000  -0.00247  -0.00247   1.88563
    A6        1.83154   0.00010   0.00000   0.00200   0.00200   1.83354
    A7        1.96512   0.00001   0.00000   0.00312   0.00312   1.96824
    A8        1.92260  -0.00016   0.00000  -0.00268  -0.00268   1.91991
    A9        1.85040   0.00009   0.00000   0.00027   0.00027   1.85067
   A10        1.91367   0.00008   0.00000  -0.00057  -0.00057   1.91310
   A11        1.95230   0.00000   0.00000  -0.00091  -0.00091   1.95138
   A12        1.95796  -0.00004   0.00000   0.00065   0.00065   1.95861
   A13        1.89319  -0.00004   0.00000  -0.00027  -0.00027   1.89293
   A14        1.85148  -0.00002   0.00000   0.00028   0.00028   1.85176
   A15        1.89149   0.00002   0.00000   0.00087   0.00087   1.89235
   A16        1.92669   0.00021   0.00000   0.00874   0.00681   1.93350
   A17        1.89778  -0.00037   0.00000   0.00167   0.00129   1.89908
   A18        1.92212  -0.00020   0.00000  -0.00748  -0.00826   1.91386
   A19        1.87201   0.00024   0.00000   0.00556   0.00693   1.87894
   A20        1.97584   0.00017   0.00000  -0.01267  -0.01165   1.96419
   A21        1.86630  -0.00007   0.00000   0.00491   0.00562   1.87192
   A22        1.98926  -0.00004   0.00000   0.00044   0.00044   1.98970
   A23        1.55046   0.00571   0.00000   0.05683   0.06373   1.61418
   A24        1.73405  -0.00519   0.00000  -0.08814  -0.08390   1.65016
   A25        1.59114   0.00081   0.00000   0.05683   0.06047   1.65161
   A26        1.40754  -0.00128   0.00000  -0.01049  -0.01100   1.39654
   A27        1.99893   0.00000   0.00000  -0.00130  -0.00115   1.99778
   A28        2.14553  -0.00052   0.00000  -0.00192  -0.00229   2.14324
   A29        2.13824   0.00054   0.00000   0.00352   0.00369   2.14193
   A30        1.96839  -0.00010   0.00000  -0.00060  -0.00034   1.96805
   A31        1.86818   0.00000   0.00000   0.00145   0.00112   1.86930
   A32        1.83240   0.00026   0.00000   0.00387   0.00379   1.83619
   A33        1.98760  -0.00030   0.00000  -0.00415  -0.00393   1.98367
   A34        1.90744   0.00003   0.00000   0.00146   0.00141   1.90885
   A35        1.89209   0.00017   0.00000  -0.00145  -0.00152   1.89056
   A36        1.93901   0.00007   0.00000  -0.00015  -0.00015   1.93885
   A37        1.91037   0.00007   0.00000   0.00050   0.00050   1.91087
   A38        1.93440  -0.00015   0.00000  -0.00031  -0.00031   1.93410
   A39        1.89524  -0.00004   0.00000  -0.00010  -0.00010   1.89514
   A40        1.89125   0.00003   0.00000   0.00027   0.00027   1.89152
   A41        1.89252   0.00002   0.00000  -0.00021  -0.00021   1.89231
   A42        1.97385   0.00047   0.00000   0.00156   0.00121   1.97507
   A43        1.87871  -0.00021   0.00000  -0.00300  -0.00338   1.87533
   A44        1.83923   0.00006   0.00000   0.02022   0.02035   1.85958
   A45        1.94386   0.00033   0.00000   0.00026   0.00187   1.94573
   A46        1.97452  -0.00036   0.00000  -0.01796  -0.01823   1.95629
   A47        1.84496  -0.00035   0.00000   0.00013  -0.00077   1.84420
   A48        1.94078   0.00000   0.00000   0.00003   0.00003   1.94081
   A49        1.99010   0.00111   0.00000  -0.00658  -0.00700   1.98309
   A50        3.14159  -0.00648   0.00000  -0.09863  -0.09490   3.04670
   A51        2.99868  -0.00048   0.00000   0.04634   0.04947   3.04814
   A52        3.14159  -0.00074   0.00000  -0.11334  -0.11407   3.02752
   A53        2.99761  -0.00180   0.00000  -0.16526  -0.16397   2.83364
    D1        0.69420   0.00015   0.00000   0.00031   0.00031   0.69450
    D2        2.89921   0.00010   0.00000   0.00224   0.00224   2.90146
    D3       -1.41444   0.00010   0.00000   0.00243   0.00243  -1.41201
    D4       -2.47905   0.00000   0.00000  -0.00206  -0.00206  -2.48111
    D5       -0.27403  -0.00005   0.00000  -0.00012  -0.00012  -0.27416
    D6        1.69550  -0.00005   0.00000   0.00006   0.00006   1.69556
    D7       -0.03517  -0.00004   0.00000  -0.00320  -0.00320  -0.03838
    D8        3.13751   0.00006   0.00000  -0.00098  -0.00098   3.13654
    D9        3.09558  -0.00015   0.00000  -0.00151  -0.00151   3.09407
   D10        0.99461  -0.00016   0.00000  -0.00019  -0.00019   0.99441
   D11       -1.13521  -0.00016   0.00000  -0.00113  -0.00113  -1.13633
   D12        0.93119   0.00008   0.00000  -0.00049  -0.00049   0.93070
   D13       -1.16978   0.00008   0.00000   0.00082   0.00082  -1.16896
   D14        2.98359   0.00008   0.00000  -0.00011  -0.00011   2.98348
   D15       -1.13020   0.00007   0.00000  -0.00103  -0.00103  -1.13123
   D16        3.05201   0.00006   0.00000   0.00028   0.00028   3.05229
   D17        0.92219   0.00006   0.00000  -0.00065  -0.00065   0.92154
   D18       -1.55427  -0.00002   0.00000   0.02973   0.03007  -1.52420
   D19        2.67978  -0.00022   0.00000   0.01698   0.01690   2.69668
   D20        0.64017   0.00020   0.00000   0.01432   0.01405   0.65422
   D21        0.66859   0.00011   0.00000   0.02972   0.03006   0.69865
   D22       -1.38054  -0.00009   0.00000   0.01697   0.01689  -1.36365
   D23        2.86304   0.00033   0.00000   0.01431   0.01404   2.87707
   D24        2.77200  -0.00002   0.00000   0.02841   0.02875   2.80076
   D25        0.72287  -0.00022   0.00000   0.01566   0.01558   0.73845
   D26       -1.31674   0.00020   0.00000   0.01300   0.01273  -1.30401
   D27        1.25180   0.00087   0.00000   0.06794   0.06891   1.32071
   D28       -2.03377  -0.00081   0.00000  -0.08086  -0.08210  -2.11588
   D29       -2.86509   0.00112   0.00000   0.06439   0.06317  -2.80192
   D30        0.13252  -0.00056   0.00000  -0.08441  -0.08784   0.04468
   D31       -0.80733   0.00147   0.00000   0.06715   0.06861  -0.73873
   D32        2.19027  -0.00021   0.00000  -0.08165  -0.08240   2.10787
   D33       -1.79471   0.00065   0.00000  -0.00510  -0.00642  -1.80113
   D34        2.33366   0.00119   0.00000  -0.01378  -0.01301   2.32065
   D35        0.37074   0.00004   0.00000  -0.05126  -0.05208   0.31866
   D36        0.37158  -0.00056   0.00000  -0.06035  -0.05856   0.31302
   D37       -1.78324  -0.00002   0.00000  -0.06904  -0.06515  -1.84839
   D38        2.53703  -0.00117   0.00000  -0.10652  -0.10422   2.43281
   D39        2.42934  -0.00060   0.00000  -0.03346  -0.03505   2.39429
   D40        0.27452  -0.00007   0.00000  -0.04214  -0.04163   0.23289
   D41       -1.68839  -0.00122   0.00000  -0.07962  -0.08071  -1.76910
   D42       -3.04651  -0.00116   0.00000  -0.11457  -0.11375   3.12292
   D43        1.08185  -0.00174   0.00000  -0.11378  -0.11450   0.96735
   D44       -0.88106  -0.00128   0.00000  -0.12190  -0.12154  -1.00259
   D45        0.23907   0.00064   0.00000   0.05069   0.05022   0.28929
   D46       -1.91575   0.00006   0.00000   0.05148   0.04947  -1.86629
   D47        2.40452   0.00052   0.00000   0.04336   0.04244   2.44695
   D48        2.97890  -0.00152   0.00000  -0.16587  -0.16612   2.81278
   D49       -0.16269  -0.00077   0.00000  -0.05252  -0.05205  -0.21474
   D50       -0.83282  -0.00015   0.00000   0.00258   0.00249  -0.83033
   D51       -3.03214   0.00030   0.00000   0.00724   0.00693  -3.02521
   D52        1.24242  -0.00001   0.00000   0.00645   0.00641   1.24882
   D53        2.34169  -0.00052   0.00000  -0.00736  -0.00735   2.33433
   D54        0.14237  -0.00006   0.00000  -0.00270  -0.00292   0.13946
   D55       -1.86626  -0.00038   0.00000  -0.00348  -0.00344  -1.86970
   D56       -3.09025  -0.00022   0.00000  -0.01280  -0.01277  -3.10302
   D57        0.01858   0.00012   0.00000  -0.00303  -0.00306   0.01552
   D58        0.05304   0.00067   0.00000   0.04502   0.04453   0.09757
   D59       -3.05304   0.00029   0.00000   0.03441   0.03398  -3.01906
   D60       -1.09219   0.00022   0.00000   0.00510   0.00512  -1.08707
   D61        3.09814   0.00017   0.00000   0.00500   0.00502   3.10316
   D62        1.01153   0.00020   0.00000   0.00513   0.00516   1.01668
   D63        1.04133  -0.00009   0.00000   0.00335   0.00332   1.04465
   D64       -1.05153  -0.00014   0.00000   0.00325   0.00322  -1.04831
   D65       -3.13814  -0.00011   0.00000   0.00338   0.00336  -3.13478
   D66       -3.12322  -0.00006   0.00000  -0.00028  -0.00028  -3.12350
   D67        1.06710  -0.00010   0.00000  -0.00038  -0.00038   1.06672
   D68       -1.01950  -0.00008   0.00000  -0.00024  -0.00024  -1.01975
   D69       -0.26285  -0.00069   0.00000  -0.04387  -0.04383  -0.30669
   D70        1.85562  -0.00039   0.00000  -0.04646  -0.04599   1.80963
   D71       -2.35228  -0.00085   0.00000  -0.05836  -0.05795  -2.41023
   D72       -2.45063  -0.00035   0.00000  -0.04133  -0.04154  -2.49217
   D73       -0.33216  -0.00005   0.00000  -0.04391  -0.04370  -0.37585
   D74        1.74313  -0.00051   0.00000  -0.05582  -0.05566   1.68747
   D75        1.70542  -0.00031   0.00000  -0.03937  -0.03963   1.66579
   D76       -2.45929  -0.00001   0.00000  -0.04196  -0.04178  -2.50108
   D77       -0.38401  -0.00047   0.00000  -0.05387  -0.05375  -0.43776
         Item               Value     Threshold  Converged?
 Maximum Force            0.006475     0.000450     NO 
 RMS     Force            0.001040     0.000300     NO 
 Maximum Displacement     0.496386     0.001800     NO 
 RMS     Displacement     0.127650     0.001200     NO 
 Predicted change in Energy=-2.295270D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 12:26:46 2021, MaxMem=  4294967296 cpu:         8.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.016757   -0.768189    0.966617
      2          6           0        2.678172   -0.210257   -0.290009
      3          6           0        3.852282   -1.037505   -0.802447
      4          1           0        4.232524   -0.600775   -1.720120
      5          1           0        3.563960   -2.065955   -1.004434
      6          1           0        4.685459   -1.045080   -0.104438
      7          7           0        1.630827   -0.014247   -1.308394
      8          1           0        3.018014    0.786901   -0.011996
      9          1           0        1.487695   -0.860810   -1.843694
     10          1           0        1.930843    0.706910   -1.949743
     11          8           0        2.780066   -1.275636    1.904491
     12          1           0        3.712649   -1.276729    1.689249
     13          8           0        0.820536   -0.720911    1.128932
     14         29           0       -0.079438    0.644160   -0.415282
     15         17           0        0.728751    2.686840   -0.154501
     16          6           0       -2.263025   -1.097855   -0.440380
     17          6           0       -2.714242   -0.134099    0.635398
     18          6           0       -4.187889    0.236128    0.515088
     19          1           0       -4.387786    0.745693   -0.424317
     20          1           0       -4.463173    0.895454    1.331450
     21          1           0       -4.812162   -0.647968    0.563652
     22          7           0       -1.809645    1.023002    0.586108
     23          1           0       -2.549099   -0.657826    1.575532
     24          1           0       -2.249358    1.818329    0.141796
     25          1           0       -1.545015    1.337831    1.508747
     26          8           0       -3.051194   -2.117665   -0.614992
     27          1           0       -2.703104   -2.716186   -1.283928
     28          8           0       -1.231311   -0.944825   -1.074971
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525736   0.000000
     3  C    2.563449   1.524948   0.000000
     4  H    3.486576   2.147960   1.085100   0.000000
     5  H    2.821892   2.176841   1.087032   1.762366   0.000000
     6  H    2.888909   2.181872   1.086948   1.735795   1.763501
     7  N    2.427560   1.473926   2.497580   2.698585   2.835295
     8  H    2.092488   1.089545   2.156217   2.513637   3.069491
     9  H    2.861177   2.062618   2.589728   2.759887   2.543150
    10  H    3.269321   2.038237   2.837464   2.657161   3.354021
    11  O    1.311392   2.441566   2.921278   3.962686   3.114633
    12  H    1.912292   2.474868   2.507044   3.514396   2.810856
    13  O    1.208108   2.392692   3.608593   4.446707   3.726496
    14  Cu   2.880696   2.889659   4.293753   4.673915   4.578883
    15  Cl   3.853971   3.494535   4.903777   5.053317   5.599094
    16  C    4.517173   5.022536   6.126314   6.639050   5.933728
    17  C    4.784780   5.471773   6.782535   7.350089   6.770298
    18  C    6.301599   6.927498   8.246356   8.752138   8.227982
    19  H    6.726419   7.131595   8.439284   8.820535   8.454121
    20  H    6.700023   7.406115   8.799810   9.336270   8.869113
    21  H    6.841854   7.551518   8.780123   9.328676   8.638808
    22  N    4.241993   4.735927   6.183138   6.668069   6.398992
    23  H    4.607602   5.568206   6.839344   7.540225   6.782960
    24  H    5.056693   5.346229   6.802750   7.164747   7.084926
    25  H    4.173181   4.844317   6.333613   6.896647   6.633511
    26  O    5.477837   6.047268   6.989984   7.521623   6.626809
    27  H    5.580029   6.018777   6.784016   7.264169   6.306901
    28  O    3.840472   4.054604   5.091736   5.512539   4.925092
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441352   0.000000
     8  H    2.478925   2.060770   0.000000
     9  H    3.644813   1.011781   2.900336   0.000000
    10  H    3.750003   1.010646   2.223332   1.632596   0.000000
    11  O    2.778394   3.637923   2.825527   3.986376   4.416649
    12  H    2.053614   3.861827   2.763209   4.195843   4.511310
    13  O    4.069879   2.663927   2.898987   3.049784   3.570672
    14  Cu   5.065017   2.038665   3.126855   2.600231   2.529770
    15  Cl   5.439234   3.072635   2.978389   4.001898   2.930537
    16  C    6.956800   4.133974   5.623628   4.011656   4.808730
    17  C    7.492183   4.761545   5.841756   4.932573   5.382106
    18  C    8.986745   6.102887   7.246116   6.243346   6.613313
    19  H    9.253808   6.130482   7.417384   6.254339   6.500270
    20  H    9.461761   6.703221   7.601631   6.969852   7.189244
    21  H    9.529367   6.739307   7.981345   6.747504   7.322634
    22  N    6.851290   4.062249   4.870294   4.508340   4.530089
    23  H    7.437142   5.118887   5.966593   5.294149   5.861736
    24  H    7.506759   4.529595   5.369610   5.008545   4.804568
    25  H    6.862902   4.455376   4.841221   5.026949   4.943765
    26  O    7.827317   5.179430   6.755398   4.867330   5.880517
    27  H    7.666462   5.107252   6.827929   4.617201   5.799513
    28  O    5.996678   3.018658   4.710154   2.826833   3.673237
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957101   0.000000
    13  O    2.179213   2.997867   0.000000
    14  Cu   4.152556   4.743289   2.248993   0.000000
    15  Cl   4.914118   5.292726   3.642581   2.212174   0.000000
    16  C    5.564422   6.346337   3.480399   2.793439   4.832842
    17  C    5.753357   6.612195   3.616984   2.941395   4.520601
    18  C    7.264176   8.129323   5.135858   4.232192   5.534228
    19  H    7.803026   8.612457   5.629399   4.309554   5.479033
    20  H    7.583305   8.467023   5.529126   4.725607   5.689744
    21  H    7.735227   8.621758   5.661461   5.002658   6.506796
    22  N    5.299746   6.082879   3.202146   2.034679   3.124149
    23  H    5.374933   6.293287   3.399687   3.428955   4.992404
    24  H    6.162371   6.893441   4.104440   2.529341   3.116286
    25  H    5.068841   5.874652   3.158878   2.516145   3.123496
    26  O    6.407838   7.194878   4.470177   4.061884   6.130522
    27  H    6.504332   7.216210   4.713708   4.350872   6.499686
    28  O    5.007771   5.673959   3.019504   2.070477   4.228250
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513182   0.000000
    18  C    2.529333   1.524197   0.000000
    19  H    2.813101   2.167437   1.087243   0.000000
    20  H    3.457357   2.145514   1.084869   1.763755   0.000000
    21  H    2.776432   2.161129   1.083375   1.760247   1.758823
    22  N    2.399430   1.469560   2.506044   2.782925   2.759170
    23  H    2.083114   1.088767   2.146934   3.057782   2.477082
    24  H    2.973759   2.066817   2.529942   2.458436   2.677303
    25  H    3.201126   2.072778   3.030824   3.488369   2.956820
    26  O    1.300658   2.368871   2.847718   3.165700   3.855024
    27  H    1.877295   3.217314   3.762605   3.944830   4.793953
    28  O    1.220884   2.404521   3.558692   3.639304   4.429721
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.436241   0.000000
    23  H    2.479002   2.085889   0.000000
    24  H    3.581696   1.011586   2.876940   0.000000
    25  H    3.938382   1.010154   2.235015   1.611066   0.000000
    26  O    2.578802   3.584393   2.679855   4.087508   4.326581
    27  H    3.484136   4.275140   3.526623   4.774976   5.057199
    28  O    3.949140   2.639317   2.973903   3.186214   3.461868
                   26         27         28
    26  O    0.000000
    27  H    0.962740   0.000000
    28  O    2.213393   2.312478   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.29D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.017343   -0.896085    0.966116
      2          6           0        2.678745   -0.278395   -0.262248
      3          6           0        3.846640   -1.085058   -0.819727
      4          1           0        4.227046   -0.604140   -1.714965
      5          1           0        3.551761   -2.100159   -1.073208
      6          1           0        4.681574   -1.133104   -0.125440
      7          7           0        1.629918   -0.024548   -1.266231
      8          1           0        3.025158    0.701271    0.065410
      9          1           0        1.480425   -0.841784   -1.843707
     10          1           0        1.932490    0.726743   -1.870729
     11          8           0        2.780102   -1.455210    1.874591
     12          1           0        3.712099   -1.450634    1.656869
     13          8           0        0.821848   -0.850320    1.134108
     14         29           0       -0.074119    0.597095   -0.335655
     15         17           0        0.746722    2.619096    0.026903
     16          6           0       -2.267952   -1.128818   -0.443471
     17          6           0       -2.710699   -0.218789    0.681493
     18          6           0       -4.182456    0.165544    0.584552
     19          1           0       -4.381807    0.723636   -0.326980
     20          1           0       -4.451737    0.783810    1.434361
     21          1           0       -4.811779   -0.716288    0.589651
     22          7           0       -1.799457    0.934117    0.688817
     23          1           0       -2.546184   -0.790862    1.593129
     24          1           0       -2.235651    1.753639    0.287039
     25          1           0       -1.530580    1.199814    1.625578
     26          8           0       -3.062545   -2.133829   -0.667719
     27          1           0       -2.719718   -2.699328   -1.367397
     28          8           0       -1.237014   -0.949437   -1.072397
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7597872      0.3499740      0.2934514
 Leave Link  202 at Sun Jul 25 12:26:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.8871815657 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sun Jul 25 12:26:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.99D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Jul 25 12:26:47 2021, MaxMem=  4294967296 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 12:26:47 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-28106.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999920   -0.012420    0.002055    0.000775 Ang=  -1.45 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7539 S= 0.5019
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05629062731    
 Leave Link  401 at Sun Jul 25 12:26:50 2021, MaxMem=  4294967296 cpu:        41.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.46209171516    
 DIIS: error= 8.39D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.46209171516     IErMin= 1 ErrMin= 8.39D-03
 ErrMax= 8.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-01 BMatP= 2.22D-01
 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.39D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 GapD=    0.449 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.44D-03 MaxDP=1.40D+00              OVMax= 3.06D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.30D-03    CP:  9.44D-01
 E= -2747.49959176830     Delta-E=       -0.037500053141 Rises=F Damp=F
 DIIS: error= 7.85D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.49959176830     IErMin= 2 ErrMin= 7.85D-04
 ErrMax= 7.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-03 BMatP= 2.22D-01
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.85D-03
 Coeff-Com: -0.492D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.488D-01 0.105D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.92D-03 MaxDP=2.76D-01 DE=-3.75D-02 OVMax= 9.28D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.02D-04    CP:  9.28D-01  1.07D+00
 E= -2747.50106836611     Delta-E=       -0.001476597816 Rises=F Damp=F
 DIIS: error= 2.77D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.50106836611     IErMin= 3 ErrMin= 2.77D-04
 ErrMax= 2.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-04 BMatP= 2.79D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03
 Coeff-Com: -0.180D-01 0.207D+00 0.811D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.179D-01 0.206D+00 0.812D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.21D-03 MaxDP=1.91D-01 DE=-1.48D-03 OVMax= 4.44D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.38D-04    CP:  9.38D-01  1.08D+00  5.97D-01
 E= -2747.50117818330     Delta-E=       -0.000109817189 Rises=F Damp=F
 DIIS: error= 2.22D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.50117818330     IErMin= 4 ErrMin= 2.22D-04
 ErrMax= 2.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 5.54D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
 Coeff-Com: -0.280D-03-0.946D-01 0.473D+00 0.622D+00
 Coeff-En:   0.000D+00 0.000D+00 0.121D+00 0.879D+00
 Coeff:     -0.280D-03-0.943D-01 0.472D+00 0.622D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.56D-04 MaxDP=3.82D-02 DE=-1.10D-04 OVMax= 2.37D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.42D-04    CP:  9.37D-01  1.07D+00  7.49D-01  8.50D-01
 E= -2747.50126503806     Delta-E=       -0.000086854761 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.50126503806     IErMin= 5 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 3.88D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com:  0.122D-02-0.610D-01 0.160D+00 0.279D+00 0.621D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.122D-02-0.610D-01 0.160D+00 0.279D+00 0.621D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.91D-04 MaxDP=2.59D-02 DE=-8.69D-05 OVMax= 1.28D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.39D-05    CP:  9.35D-01  1.07D+00  8.18D-01  8.68D-01  8.07D-01
 E= -2747.50127727823     Delta-E=       -0.000012240173 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.50127727823     IErMin= 6 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-06 BMatP= 2.75D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com:  0.320D-03 0.699D-02-0.706D-01-0.712D-01 0.141D+00 0.993D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.320D-03 0.699D-02-0.705D-01-0.711D-01 0.141D+00 0.993D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=1.47D-02 DE=-1.22D-05 OVMax= 2.05D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.90D-05    CP:  9.34D-01  1.07D+00  8.79D-01  8.36D-01  9.91D-01
                    CP:  1.67D+00
 E= -2747.50128914844     Delta-E=       -0.000011870203 Rises=F Damp=F
 DIIS: error= 9.76D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.50128914844     IErMin= 7 ErrMin= 9.76D-05
 ErrMax= 9.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-06 BMatP= 7.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-03 0.259D-01-0.898D-01-0.133D+00-0.197D+00 0.514D+00
 Coeff-Com:  0.880D+00
 Coeff:     -0.287D-03 0.259D-01-0.898D-01-0.133D+00-0.197D+00 0.514D+00
 Coeff:      0.880D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=6.84D-05 MaxDP=8.89D-03 DE=-1.19D-05 OVMax= 2.12D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.42D-05    CP:  9.34D-01  1.07D+00  8.93D-01  8.84D-01  1.03D+00
                    CP:  2.37D+00  1.70D+00
 E= -2747.50129918632     Delta-E=       -0.000010037886 Rises=F Damp=F
 DIIS: error= 8.13D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.50129918632     IErMin= 8 ErrMin= 8.13D-05
 ErrMax= 8.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 5.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.359D-03 0.829D-02 0.137D-02-0.152D-01-0.164D+00-0.430D+00
 Coeff-Com:  0.383D+00 0.122D+01
 Coeff:     -0.359D-03 0.829D-02 0.137D-02-0.152D-01-0.164D+00-0.430D+00
 Coeff:      0.383D+00 0.122D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.40D-04 MaxDP=1.69D-02 DE=-1.00D-05 OVMax= 2.96D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.40D-05    CP:  9.33D-01  1.07D+00  9.55D-01  8.42D-01  1.14D+00
                    CP:  3.00D+00  3.00D+00  1.73D+00
 E= -2747.50131023922     Delta-E=       -0.000011052894 Rises=F Damp=F
 DIIS: error= 6.43D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.50131023922     IErMin= 9 ErrMin= 6.43D-05
 ErrMax= 6.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 3.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-03-0.283D-01 0.120D+00 0.163D+00 0.124D+00-0.104D+01
 Coeff-Com: -0.828D+00 0.856D+00 0.163D+01
 Coeff:      0.100D-03-0.283D-01 0.120D+00 0.163D+00 0.124D+00-0.104D+01
 Coeff:     -0.828D+00 0.856D+00 0.163D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.65D-04 MaxDP=3.14D-02 DE=-1.11D-05 OVMax= 5.64D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.29D-04    CP:  9.32D-01  1.07D+00  1.07D+00  7.81D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.50132250876     Delta-E=       -0.000012269544 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.50132250876     IErMin=10 ErrMin= 2.34D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 2.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-03-0.135D-01 0.428D-01 0.653D-01 0.105D+00-0.240D+00
 Coeff-Com: -0.468D+00-0.653D-01 0.618D+00 0.956D+00
 Coeff:      0.162D-03-0.135D-01 0.428D-01 0.653D-01 0.105D+00-0.240D+00
 Coeff:     -0.468D+00-0.653D-01 0.618D+00 0.956D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.80D-05 MaxDP=1.22D-02 DE=-1.23D-05 OVMax= 2.20D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.80D-05    CP:  9.31D-01  1.07D+00  1.11D+00  7.54D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
 E= -2747.50132414678     Delta-E=       -0.000001638020 Rises=F Damp=F
 DIIS: error= 9.69D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.50132414678     IErMin=11 ErrMin= 9.69D-06
 ErrMax= 9.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-08 BMatP= 4.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-04 0.219D-02-0.124D-01-0.158D-01 0.327D-02 0.122D+00
 Coeff-Com:  0.755D-01-0.197D+00-0.141D+00 0.186D+00 0.978D+00
 Coeff:      0.149D-04 0.219D-02-0.124D-01-0.158D-01 0.327D-02 0.122D+00
 Coeff:      0.755D-01-0.197D+00-0.141D+00 0.186D+00 0.978D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.50D-05 MaxDP=3.24D-03 DE=-1.64D-06 OVMax= 4.48D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.42D-06    CP:  9.31D-01  1.07D+00  1.11D+00  7.42D-01  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.30D+00
 E= -2747.50132430577     Delta-E=       -0.000000158988 Rises=F Damp=F
 DIIS: error= 6.96D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.50132430577     IErMin=12 ErrMin= 6.96D-06
 ErrMax= 6.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 7.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-04 0.310D-02-0.112D-01-0.169D-01-0.139D-01 0.666D-01
 Coeff-Com:  0.133D+00-0.790D-01-0.136D+00-0.119D+00 0.306D+00 0.868D+00
 Coeff:     -0.254D-04 0.310D-02-0.112D-01-0.169D-01-0.139D-01 0.666D-01
 Coeff:      0.133D+00-0.790D-01-0.136D+00-0.119D+00 0.306D+00 0.868D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=2.36D-03 DE=-1.59D-07 OVMax= 1.30D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  9.31D-01  1.07D+00  1.12D+00  7.34D-01  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.37D+00  1.62D+00
 E= -2747.50132435902     Delta-E=       -0.000000053253 Rises=F Damp=F
 DIIS: error= 5.73D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.50132435902     IErMin=13 ErrMin= 5.73D-06
 ErrMax= 5.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 4.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04-0.489D-04 0.197D-02 0.137D-02-0.369D-02-0.351D-01
 Coeff-Com:  0.174D-01 0.415D-01 0.240D-01-0.961D-01-0.297D+00 0.225D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.119D-04-0.489D-04 0.197D-02 0.137D-02-0.369D-02-0.351D-01
 Coeff:      0.174D-01 0.415D-01 0.240D-01-0.961D-01-0.297D+00 0.225D+00
 Coeff:      0.112D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.46D-06 MaxDP=1.26D-03 DE=-5.33D-08 OVMax= 1.33D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  9.31D-01  1.07D+00  1.12D+00  7.29D-01  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.44D+00  1.98D+00  1.78D+00
 E= -2747.50132440584     Delta-E=       -0.000000046816 Rises=F Damp=F
 DIIS: error= 4.53D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.50132440584     IErMin=14 ErrMin= 4.53D-06
 ErrMax= 4.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 2.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04-0.202D-02 0.794D-02 0.115D-01 0.653D-02-0.563D-01
 Coeff-Com: -0.826D-01 0.741D-01 0.960D-01 0.405D-01-0.322D+00-0.496D+00
 Coeff-Com:  0.421D+00 0.130D+01
 Coeff:      0.108D-04-0.202D-02 0.794D-02 0.115D-01 0.653D-02-0.563D-01
 Coeff:     -0.826D-01 0.741D-01 0.960D-01 0.405D-01-0.322D+00-0.496D+00
 Coeff:      0.421D+00 0.130D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.35D-06 MaxDP=8.72D-04 DE=-4.68D-08 OVMax= 1.68D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.43D-07    CP:  9.30D-01  1.07D+00  1.12D+00  7.26D-01  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.51D+00  2.22D+00  2.58D+00  2.29D+00
 E= -2747.50132445186     Delta-E=       -0.000000046024 Rises=F Damp=F
 DIIS: error= 3.22D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.50132445186     IErMin=15 ErrMin= 3.22D-06
 ErrMax= 3.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-09 BMatP= 1.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04-0.709D-03 0.141D-02 0.370D-02 0.359D-02 0.952D-02
 Coeff-Com: -0.535D-01 0.113D-01 0.116D-01 0.792D-01 0.935D-01-0.369D+00
 Coeff-Com: -0.740D+00 0.548D+00 0.140D+01
 Coeff:      0.127D-04-0.709D-03 0.141D-02 0.370D-02 0.359D-02 0.952D-02
 Coeff:     -0.535D-01 0.113D-01 0.116D-01 0.792D-01 0.935D-01-0.369D+00
 Coeff:     -0.740D+00 0.548D+00 0.140D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.14D-03 DE=-4.60D-08 OVMax= 2.00D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.55D-06    CP:  9.30D-01  1.07D+00  1.13D+00  7.23D-01  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.60D+00  2.37D+00  3.00D+00  3.00D+00  2.46D+00
 E= -2747.50132448545     Delta-E=       -0.000000033589 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.50132448545     IErMin=16 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 7.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-05 0.833D-03-0.379D-02-0.450D-02-0.328D-02 0.368D-01
 Coeff-Com:  0.162D-01-0.249D-01-0.514D-01 0.524D-02 0.208D+00 0.134D+00
 Coeff-Com: -0.536D+00-0.482D+00 0.616D+00 0.109D+01
 Coeff:     -0.172D-05 0.833D-03-0.379D-02-0.450D-02-0.328D-02 0.368D-01
 Coeff:      0.162D-01-0.249D-01-0.514D-01 0.524D-02 0.208D+00 0.134D+00
 Coeff:     -0.536D+00-0.482D+00 0.616D+00 0.109D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.12D-06 MaxDP=7.93D-04 DE=-3.36D-08 OVMax= 1.22D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.72D-07    CP:  9.30D-01  1.07D+00  1.13D+00  7.22D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.67D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00
 E= -2747.50132449449     Delta-E=       -0.000000009035 Rises=F Damp=F
 DIIS: error= 5.90D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.50132449449     IErMin=17 ErrMin= 5.90D-07
 ErrMax= 5.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-10 BMatP= 2.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-05 0.382D-03-0.132D-02-0.194D-02-0.229D-02 0.830D-02
 Coeff-Com:  0.135D-01-0.438D-02-0.185D-01-0.170D-01 0.320D-01 0.135D+00
 Coeff-Com:  0.481D-01-0.263D+00-0.211D+00 0.261D+00 0.102D+01
 Coeff:     -0.342D-05 0.382D-03-0.132D-02-0.194D-02-0.229D-02 0.830D-02
 Coeff:      0.135D-01-0.438D-02-0.185D-01-0.170D-01 0.320D-01 0.135D+00
 Coeff:      0.481D-01-0.263D+00-0.211D+00 0.261D+00 0.102D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.28D-06 MaxDP=2.71D-04 DE=-9.03D-09 OVMax= 4.07D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.18D-07    CP:  9.30D-01  1.07D+00  1.13D+00  7.22D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.70D+00  2.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00  1.94D+00
 E= -2747.50132449539     Delta-E=       -0.000000000908 Rises=F Damp=F
 DIIS: error= 3.74D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.50132449539     IErMin=18 ErrMin= 3.74D-07
 ErrMax= 3.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 5.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-06-0.147D-03 0.671D-03 0.843D-03 0.309D-03-0.621D-02
 Coeff-Com: -0.407D-02 0.671D-02 0.806D-02-0.213D-02-0.390D-01-0.106D-01
 Coeff-Com:  0.111D+00 0.660D-01-0.145D+00-0.195D+00 0.120D+00 0.109D+01
 Coeff:      0.217D-06-0.147D-03 0.671D-03 0.843D-03 0.309D-03-0.621D-02
 Coeff:     -0.407D-02 0.671D-02 0.806D-02-0.213D-02-0.390D-01-0.106D-01
 Coeff:      0.111D+00 0.660D-01-0.145D+00-0.195D+00 0.120D+00 0.109D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.52D-04 DE=-9.08D-10 OVMax= 1.47D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.80D-07    CP:  9.30D-01  1.07D+00  1.13D+00  7.22D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.72D+00  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  2.43D+00  1.68D+00
 E= -2747.50132449571     Delta-E=       -0.000000000318 Rises=F Damp=F
 DIIS: error= 2.93D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.50132449571     IErMin=19 ErrMin= 2.93D-07
 ErrMax= 2.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.451D-06-0.836D-04 0.324D-03 0.469D-03 0.288D-03-0.220D-02
 Coeff-Com: -0.334D-02 0.278D-02 0.404D-02 0.157D-02-0.133D-01-0.237D-01
 Coeff-Com:  0.133D-01 0.574D-01 0.110D-01-0.878D-01-0.168D+00 0.239D+00
 Coeff-Com:  0.968D+00
 Coeff:      0.451D-06-0.836D-04 0.324D-03 0.469D-03 0.288D-03-0.220D-02
 Coeff:     -0.334D-02 0.278D-02 0.404D-02 0.157D-02-0.133D-01-0.237D-01
 Coeff:      0.133D-01 0.574D-01 0.110D-01-0.878D-01-0.168D+00 0.239D+00
 Coeff:      0.968D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=3.86D-07 MaxDP=5.68D-05 DE=-3.18D-10 OVMax= 6.82D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.35D-08    CP:  9.30D-01  1.07D+00  1.13D+00  7.21D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.72D+00  2.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  2.60D+00  1.93D+00  1.39D+00
 E= -2747.50132449581     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 2.40D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50132449581     IErMin=20 ErrMin= 2.40D-07
 ErrMax= 2.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 4.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.791D-08 0.343D-04-0.162D-03-0.194D-03-0.644D-04 0.166D-02
 Coeff-Com:  0.723D-03-0.167D-02-0.183D-02 0.798D-03 0.977D-02-0.120D-02
 Coeff-Com: -0.345D-01-0.972D-02 0.519D-01 0.466D-01-0.786D-01-0.314D+00
 Coeff-Com:  0.218D+00 0.111D+01
 Coeff:     -0.791D-08 0.343D-04-0.162D-03-0.194D-03-0.644D-04 0.166D-02
 Coeff:      0.723D-03-0.167D-02-0.183D-02 0.798D-03 0.977D-02-0.120D-02
 Coeff:     -0.345D-01-0.972D-02 0.519D-01 0.466D-01-0.786D-01-0.314D+00
 Coeff:      0.218D+00 0.111D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=3.03D-05 DE=-9.64D-11 OVMax= 5.66D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.50132449595     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50132449595     IErMin=20 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 2.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.470D-04-0.193D-03-0.293D-03-0.690D-04 0.124D-02 0.238D-02
 Coeff-Com: -0.251D-02-0.213D-02-0.460D-03 0.928D-02 0.140D-01-0.121D-01
 Coeff-Com: -0.366D-01-0.233D-02 0.623D-01 0.106D+00-0.198D+00-0.638D+00
 Coeff-Com:  0.103D+00 0.159D+01
 Coeff:      0.470D-04-0.193D-03-0.293D-03-0.690D-04 0.124D-02 0.238D-02
 Coeff:     -0.251D-02-0.213D-02-0.460D-03 0.928D-02 0.140D-01-0.121D-01
 Coeff:     -0.366D-01-0.233D-02 0.623D-01 0.106D+00-0.198D+00-0.638D+00
 Coeff:      0.103D+00 0.159D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=2.19D-05 DE=-1.36D-10 OVMax= 7.85D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.00D+00
 E= -2747.50132449602     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50132449602     IErMin=20 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-12 BMatP= 1.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-04-0.150D-04-0.856D-05-0.674D-03 0.763D-03-0.101D-03
 Coeff-Com:  0.441D-03-0.802D-03-0.342D-02 0.703D-02 0.235D-01-0.699D-02
 Coeff-Com: -0.443D-01-0.161D-01 0.102D+00 0.192D+00-0.374D+00-0.958D+00
 Coeff-Com:  0.393D+00 0.169D+01
 Coeff:      0.223D-04-0.150D-04-0.856D-05-0.674D-03 0.763D-03-0.101D-03
 Coeff:      0.441D-03-0.802D-03-0.342D-02 0.703D-02 0.235D-01-0.699D-02
 Coeff:     -0.443D-01-0.161D-01 0.102D+00 0.192D+00-0.374D+00-0.958D+00
 Coeff:      0.393D+00 0.169D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.82D-07 MaxDP=3.38D-05 DE=-7.82D-11 OVMax= 1.06D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  1.00D+00  2.53D+00
 E= -2747.50132449609     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 5.07D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50132449609     IErMin=20 ErrMin= 5.07D-08
 ErrMax= 5.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 7.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04-0.637D-04 0.120D-03-0.391D-03 0.493D-03-0.454D-04
 Coeff-Com: -0.172D-04-0.117D-02-0.291D-02 0.525D-03 0.823D-02 0.395D-02
 Coeff-Com: -0.151D-01-0.362D-01 0.489D-01 0.228D+00-0.748D-02-0.580D+00
 Coeff-Com: -0.509D-02 0.136D+01
 Coeff:      0.127D-04-0.637D-04 0.120D-03-0.391D-03 0.493D-03-0.454D-04
 Coeff:     -0.172D-04-0.117D-02-0.291D-02 0.525D-03 0.823D-02 0.395D-02
 Coeff:     -0.151D-01-0.362D-01 0.489D-01 0.228D+00-0.748D-02-0.580D+00
 Coeff:     -0.509D-02 0.136D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=2.10D-05 DE=-6.91D-11 OVMax= 4.72D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.90D-08    CP:  1.00D+00  3.00D+00  1.73D+00
 E= -2747.50132449606     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.50132449609     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 1.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-04 0.543D-04-0.654D-04 0.714D-04-0.365D-04-0.344D-04
 Coeff-Com:  0.944D-04-0.101D-02-0.257D-02 0.183D-02 0.576D-02 0.805D-03
 Coeff-Com: -0.176D-01-0.268D-01 0.746D-01 0.168D+00-0.102D+00-0.316D+00
 Coeff-Com:  0.971D-01 0.112D+01
 Coeff:     -0.115D-04 0.543D-04-0.654D-04 0.714D-04-0.365D-04-0.344D-04
 Coeff:      0.944D-04-0.101D-02-0.257D-02 0.183D-02 0.576D-02 0.805D-03
 Coeff:     -0.176D-01-0.268D-01 0.746D-01 0.168D+00-0.102D+00-0.316D+00
 Coeff:      0.971D-01 0.112D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=3.89D-08 MaxDP=5.55D-06 DE= 3.27D-11 OVMax= 1.20D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  3.00D+00  1.92D+00  1.34D+00
 E= -2747.50132449599     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 8.24D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.50132449609     IErMin=20 ErrMin= 8.24D-09
 ErrMax= 8.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 3.60D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-04-0.303D-04-0.263D-04-0.316D-04 0.999D-04 0.527D-03
 Coeff-Com: -0.682D-03-0.312D-02-0.119D-03 0.505D-02 0.421D-02-0.499D-02
 Coeff-Com: -0.248D-01 0.658D-02 0.889D-01 0.465D-01-0.149D+00-0.235D+00
 Coeff-Com:  0.296D+00 0.970D+00
 Coeff:      0.398D-04-0.303D-04-0.263D-04-0.316D-04 0.999D-04 0.527D-03
 Coeff:     -0.682D-03-0.312D-02-0.119D-03 0.505D-02 0.421D-02-0.499D-02
 Coeff:     -0.248D-01 0.658D-02 0.889D-01 0.465D-01-0.149D+00-0.235D+00
 Coeff:      0.296D+00 0.970D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=1.73D-06 DE= 7.46D-11 OVMax= 4.50D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.15D-09    CP:  1.00D+00  3.00D+00  2.00D+00  1.45D+00  1.42D+00
 E= -2747.50132449606     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 3.75D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.50132449609     IErMin=20 ErrMin= 3.75D-09
 ErrMax= 3.75D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-14 BMatP= 1.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.882D-04-0.962D-04-0.368D-04-0.156D-04 0.205D-03 0.957D-03
 Coeff-Com:  0.946D-03-0.192D-02-0.267D-02 0.141D-02 0.102D-01 0.137D-02
 Coeff-Com: -0.542D-01-0.508D-01 0.104D+00 0.968D-01-0.169D+00-0.314D+00
 Coeff-Com:  0.250D+00 0.113D+01
 Coeff:      0.882D-04-0.962D-04-0.368D-04-0.156D-04 0.205D-03 0.957D-03
 Coeff:      0.946D-03-0.192D-02-0.267D-02 0.141D-02 0.102D-01 0.137D-02
 Coeff:     -0.542D-01-0.508D-01 0.104D+00 0.968D-01-0.169D+00-0.314D+00
 Coeff:      0.250D+00 0.113D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=2.11D-06 DE=-7.09D-11 OVMax= 1.96D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.41D-09    CP:  1.00D+00  3.00D+00  1.93D+00  1.41D+00  1.42D+00
                    CP:  8.89D-01
 E= -2747.50132449600     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 2.24D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.50132449609     IErMin=20 ErrMin= 2.24D-09
 ErrMax= 2.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-15 BMatP= 5.47D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.507D-05-0.921D-05-0.122D-04-0.613D-05 0.290D-03 0.460D-03
 Coeff-Com: -0.432D-03-0.983D-03-0.981D-04 0.239D-02 0.318D-02-0.114D-01
 Coeff-Com: -0.209D-01 0.139D-01 0.385D-01 0.112D-02-0.113D+00-0.743D-01
 Coeff-Com:  0.199D+00 0.962D+00
 Coeff:      0.507D-05-0.921D-05-0.122D-04-0.613D-05 0.290D-03 0.460D-03
 Coeff:     -0.432D-03-0.983D-03-0.981D-04 0.239D-02 0.318D-02-0.114D-01
 Coeff:     -0.209D-01 0.139D-01 0.385D-01 0.112D-02-0.113D+00-0.743D-01
 Coeff:      0.199D+00 0.962D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.68D-09 MaxDP=9.36D-07 DE= 5.73D-11 OVMax= 5.17D-08

 SCF Done:  E(UBHandHLYP) =  -2747.50132450     A.U. after   27 cycles
            NFock= 27  Conv=0.57D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739262103206D+03 PE=-9.663975799386D+03 EE= 2.599325190118D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7535,   after     0.7500
 Leave Link  502 at Sun Jul 25 12:30:34 2021, MaxMem=  4294967296 cpu:      3572.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13907655D+03


 **** Warning!!: The largest beta MO coefficient is  0.14510929D+03

 Leave Link  801 at Sun Jul 25 12:30:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Jul 25 12:30:37 2021, MaxMem=  4294967296 cpu:        41.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 12:30:37 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 12:34:54 2021, MaxMem=  4294967296 cpu:      4091.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.95D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D+01 4.10D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.12D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.22D-03 6.09D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.81D-05 6.06D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.96D-07 4.00D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.87D-09 3.87D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.98D-11 4.91D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-13 3.40D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.88D-15 2.99D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.29D-15 3.73D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.11 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 12:52:42 2021, MaxMem=  4294967296 cpu:     17070.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sun Jul 25 12:52:43 2021, MaxMem=  4294967296 cpu:        15.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 12:52:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 12:56:26 2021, MaxMem=  4294967296 cpu:      3553.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.89848687D-01-2.12793967D+00-9.42103385D-01
 Polarizability= 1.47288142D+02 1.86968038D+00 1.19120713D+02
                -5.47706681D+00 2.79961431D+00 1.02935427D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000223257   -0.000207305    0.000049607
      2        6           0.000265611    0.000103140   -0.000055841
      3        6           0.000039545    0.000053032    0.000004007
      4        1          -0.000000666   -0.000001661   -0.000006807
      5        1           0.000010312   -0.000010646   -0.000009131
      6        1          -0.000000811    0.000000596   -0.000006585
      7        7           0.000469912    0.000167724    0.000074637
      8        1           0.000021357   -0.000129810    0.000111748
      9        1          -0.000168954   -0.000104058    0.000319722
     10        1          -0.000175481   -0.000360057   -0.000466442
     11        8          -0.000034887    0.000041368   -0.000030083
     12        1           0.000006255   -0.000000233    0.000008623
     13        8           0.000059592   -0.000205554   -0.000133757
     14       29           0.000801483    0.000212293    0.001676450
     15       17          -0.000326910    0.000531298   -0.000614709
     16        6           0.000052802   -0.000137171    0.000062285
     17        6          -0.000182751    0.000120196   -0.000323227
     18        6           0.000004500    0.000063084    0.000151887
     19        1          -0.000004375   -0.000013232    0.000001161
     20        1          -0.000000095    0.000006506   -0.000005164
     21        1           0.000004690   -0.000006019    0.000023993
     22        7          -0.000117359    0.000586612   -0.000300609
     23        1           0.000211694   -0.000090225   -0.000106785
     24        1          -0.000026282   -0.000002639   -0.000055489
     25        1          -0.000323983   -0.000518537    0.000313527
     26        8           0.000031429   -0.000102114    0.000097916
     27        1          -0.000029860    0.000027217   -0.000057401
     28        8          -0.000810025   -0.000023805   -0.000723534
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001676450 RMS     0.000303184
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 12:56:26 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001232312 RMS     0.000230168
 Search for a local minimum.
 Step number   2 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23017D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.22D-03 DEPred=-2.30D-03 R= 9.66D-01
 TightC=F SS=  1.41D+00  RLast= 4.94D-01 DXNew= 5.0454D-01 1.4819D+00
 Trust test= 9.66D-01 RLast= 4.94D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00028   0.00169   0.00196   0.00287   0.00297
     Eigenvalues ---    0.00309   0.00706   0.01006   0.01214   0.01391
     Eigenvalues ---    0.02168   0.02557   0.02785   0.02933   0.03364
     Eigenvalues ---    0.03529   0.03721   0.03919   0.04026   0.04250
     Eigenvalues ---    0.04673   0.04774   0.04795   0.04829   0.04847
     Eigenvalues ---    0.04900   0.04996   0.05530   0.05744   0.05816
     Eigenvalues ---    0.06200   0.06730   0.07315   0.07821   0.09206
     Eigenvalues ---    0.10432   0.12640   0.13152   0.13280   0.13382
     Eigenvalues ---    0.13668   0.14172   0.15476   0.15941   0.16105
     Eigenvalues ---    0.16545   0.17796   0.18595   0.20296   0.21067
     Eigenvalues ---    0.24473   0.25303   0.26505   0.29965   0.30288
     Eigenvalues ---    0.31382   0.33816   0.34217   0.35761   0.35857
     Eigenvalues ---    0.35901   0.35928   0.35998   0.36213   0.36565
     Eigenvalues ---    0.36742   0.37226   0.47078   0.47217   0.47534
     Eigenvalues ---    0.47809   0.51175   0.52551   0.55869   0.57052
     Eigenvalues ---    0.82063   0.85781   0.93220
 RFO step:  Lambda=-2.87374915D-04 EMin= 2.83987207D-04
 Quintic linear search produced a step of  0.20745.
 Iteration  1 RMS(Cart)=  0.04797534 RMS(Int)=  0.00088472
 Iteration  2 RMS(Cart)=  0.00121584 RMS(Int)=  0.00024533
 Iteration  3 RMS(Cart)=  0.00000062 RMS(Int)=  0.00024533
 ITry= 1 IFail=0 DXMaxC= 2.13D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88322  -0.00006   0.00093  -0.00111  -0.00018   2.88304
    R2        2.47817  -0.00005  -0.00039  -0.00112  -0.00151   2.47666
    R3        2.28299  -0.00008   0.00138   0.00010   0.00149   2.28448
    R4        2.88173   0.00002   0.00003  -0.00041  -0.00038   2.88136
    R5        2.78532   0.00042  -0.00133  -0.00073  -0.00206   2.78325
    R6        2.05894  -0.00008   0.00031  -0.00008   0.00023   2.05917
    R7        2.05054   0.00000  -0.00003   0.00000  -0.00003   2.05051
    R8        2.05419   0.00001  -0.00003   0.00003   0.00000   2.05420
    R9        2.05403   0.00000   0.00002   0.00013   0.00015   2.05418
   R10        1.91199  -0.00006  -0.00019   0.00035   0.00016   1.91215
   R11        1.90984  -0.00001   0.00009  -0.00018  -0.00009   1.90976
   R12        3.85252   0.00087  -0.00496   0.00630   0.00133   3.85385
   R13        1.80866   0.00000   0.00008   0.00013   0.00021   1.80887
   R14        4.18040   0.00030  -0.00998   0.00656  -0.00341   4.17699
   R15        3.84499   0.00036  -0.00101   0.00205   0.00103   3.84601
   R16        3.91263   0.00072   0.00929   0.01373   0.02303   3.93566
   R17        2.85950  -0.00005  -0.00074   0.00052  -0.00022   2.85928
   R18        2.45789   0.00005   0.00023   0.00031   0.00054   2.45843
   R19        2.30714  -0.00010  -0.00063   0.00000  -0.00063   2.30651
   R20        2.88032  -0.00001   0.00020  -0.00093  -0.00072   2.87959
   R21        2.77707   0.00001   0.00031   0.00062   0.00093   2.77800
   R22        2.05747  -0.00002  -0.00016   0.00059   0.00043   2.05790
   R23        2.05459  -0.00001  -0.00004  -0.00006  -0.00010   2.05449
   R24        2.05011   0.00000   0.00000   0.00000   0.00000   2.05011
   R25        2.04728   0.00000  -0.00002   0.00003   0.00001   2.04729
   R26        1.91162   0.00003   0.00011   0.00025   0.00036   1.91198
   R27        1.90891   0.00004   0.00007  -0.00017  -0.00010   1.90881
   R28        1.81932   0.00001  -0.00008   0.00012   0.00004   1.81935
    A1        2.06941   0.00003  -0.00001   0.00324   0.00323   2.07264
    A2        2.12420  -0.00004   0.00053  -0.00419  -0.00367   2.12054
    A3        2.08908   0.00001  -0.00053   0.00098   0.00045   2.08953
    A4        1.99562  -0.00027  -0.00006   0.00154   0.00148   1.99710
    A5        1.88563   0.00020  -0.00051  -0.00726  -0.00777   1.87785
    A6        1.83354   0.00012   0.00042   0.00147   0.00188   1.83542
    A7        1.96824  -0.00002   0.00065   0.00283   0.00347   1.97172
    A8        1.91991  -0.00001  -0.00056   0.00018  -0.00038   1.91953
    A9        1.85067   0.00000   0.00006   0.00111   0.00117   1.85184
   A10        1.91310   0.00000  -0.00012   0.00004  -0.00008   1.91301
   A11        1.95138   0.00002  -0.00019   0.00066   0.00047   1.95185
   A12        1.95861   0.00000   0.00013  -0.00088  -0.00075   1.95786
   A13        1.89293  -0.00001  -0.00006  -0.00030  -0.00035   1.89257
   A14        1.85176   0.00000   0.00006  -0.00007  -0.00001   1.85176
   A15        1.89235  -0.00001   0.00018   0.00053   0.00071   1.89306
   A16        1.93350  -0.00050   0.00141  -0.00178  -0.00097   1.93253
   A17        1.89908  -0.00027   0.00027   0.00663   0.00668   1.90575
   A18        1.91386   0.00123  -0.00171  -0.00193  -0.00393   1.90993
   A19        1.87894   0.00025   0.00144  -0.00173   0.00018   1.87913
   A20        1.96419  -0.00032  -0.00242  -0.01036  -0.01250   1.95169
   A21        1.87192  -0.00041   0.00117   0.01017   0.01156   1.88348
   A22        1.98970   0.00002   0.00009  -0.00034  -0.00025   1.98945
   A23        1.61418   0.00036   0.01322  -0.00453   0.01017   1.62436
   A24        1.65016  -0.00026  -0.01740   0.01204  -0.00441   1.64575
   A25        1.65161   0.00004   0.01254  -0.00458   0.00875   1.66036
   A26        1.39654  -0.00022  -0.00228  -0.00081  -0.00320   1.39334
   A27        1.99778   0.00004  -0.00024  -0.00013  -0.00032   1.99746
   A28        2.14324  -0.00007  -0.00048   0.00015  -0.00044   2.14280
   A29        2.14193   0.00003   0.00077  -0.00013   0.00068   2.14261
   A30        1.96805  -0.00004  -0.00007   0.00425   0.00424   1.97229
   A31        1.86930   0.00012   0.00023   0.00177   0.00192   1.87121
   A32        1.83619  -0.00002   0.00079  -0.00531  -0.00454   1.83165
   A33        1.98367  -0.00006  -0.00082   0.00155   0.00076   1.98442
   A34        1.90885   0.00005   0.00029  -0.00009   0.00019   1.90904
   A35        1.89056  -0.00005  -0.00032  -0.00295  -0.00327   1.88730
   A36        1.93885   0.00001  -0.00003   0.00012   0.00008   1.93894
   A37        1.91087   0.00000   0.00010  -0.00001   0.00009   1.91096
   A38        1.93410  -0.00002  -0.00006   0.00000  -0.00006   1.93403
   A39        1.89514   0.00000  -0.00002  -0.00009  -0.00011   1.89503
   A40        1.89152   0.00001   0.00006  -0.00003   0.00002   1.89154
   A41        1.89231   0.00000  -0.00004   0.00001  -0.00003   1.89228
   A42        1.97507   0.00001   0.00025   0.00287   0.00303   1.97809
   A43        1.87533   0.00014  -0.00070  -0.00998  -0.01075   1.86458
   A44        1.85958   0.00006   0.00422   0.01028   0.01455   1.87413
   A45        1.94573  -0.00005   0.00039  -0.00005   0.00066   1.94639
   A46        1.95629  -0.00018  -0.00378  -0.00486  -0.00871   1.94759
   A47        1.84420   0.00004  -0.00016   0.00184   0.00151   1.84571
   A48        1.94081   0.00000   0.00001  -0.00038  -0.00038   1.94043
   A49        1.98309   0.00006  -0.00145   0.00091  -0.00069   1.98240
   A50        3.04670  -0.00047  -0.01969   0.01123  -0.00761   3.03909
   A51        3.04814  -0.00018   0.01026  -0.00539   0.00555   3.05370
   A52        3.02752   0.00036  -0.02366   0.00995  -0.01383   3.01369
   A53        2.83364  -0.00067  -0.03402  -0.05706  -0.09084   2.74280
    D1        0.69450   0.00003   0.00006  -0.00835  -0.00829   0.68621
    D2        2.90146  -0.00003   0.00047  -0.00930  -0.00884   2.89262
    D3       -1.41201   0.00011   0.00050  -0.01047  -0.00997  -1.42198
    D4       -2.48111   0.00013  -0.00043  -0.00738  -0.00781  -2.48892
    D5       -0.27416   0.00007  -0.00003  -0.00834  -0.00836  -0.28252
    D6        1.69556   0.00022   0.00001  -0.00950  -0.00949   1.68607
    D7       -0.03838   0.00005  -0.00066  -0.00124  -0.00190  -0.04028
    D8        3.13654  -0.00005  -0.00020  -0.00209  -0.00229   3.13425
    D9        3.09407   0.00002  -0.00031  -0.00194  -0.00225   3.09182
   D10        0.99441   0.00003  -0.00004  -0.00202  -0.00206   0.99236
   D11       -1.13633   0.00002  -0.00023  -0.00254  -0.00278  -1.13911
   D12        0.93070  -0.00002  -0.00010   0.00438   0.00428   0.93498
   D13       -1.16896  -0.00002   0.00017   0.00431   0.00448  -1.16448
   D14        2.98348  -0.00002  -0.00002   0.00378   0.00376   2.98724
   D15       -1.13123  -0.00001  -0.00021   0.00106   0.00084  -1.13039
   D16        3.05229   0.00000   0.00006   0.00098   0.00104   3.05334
   D17        0.92154  -0.00001  -0.00013   0.00046   0.00032   0.92186
   D18       -1.52420   0.00026   0.00624   0.03677   0.04309  -1.48110
   D19        2.69668   0.00042   0.00351   0.03587   0.03934   2.73602
   D20        0.65422   0.00037   0.00291   0.02091   0.02378   0.67800
   D21        0.69865   0.00005   0.00624   0.03520   0.04152   0.74017
   D22       -1.36365   0.00021   0.00350   0.03430   0.03776  -1.32588
   D23        2.87707   0.00017   0.00291   0.01935   0.02221   2.89928
   D24        2.80076   0.00003   0.00596   0.03779   0.04385   2.84460
   D25        0.73845   0.00019   0.00323   0.03689   0.04009   0.77854
   D26       -1.30401   0.00015   0.00264   0.02194   0.02453  -1.27948
   D27        1.32071   0.00040   0.01430   0.00926   0.02373   1.34444
   D28       -2.11588  -0.00030  -0.01703  -0.04808  -0.06534  -2.18122
   D29       -2.80192   0.00044   0.01311  -0.00180   0.01096  -2.79096
   D30        0.04468  -0.00026  -0.01822  -0.05914  -0.07811  -0.03343
   D31       -0.73873   0.00029   0.01423  -0.00339   0.01127  -0.72746
   D32        2.10787  -0.00041  -0.01709  -0.06073  -0.07780   2.03007
   D33       -1.80113   0.00001  -0.00133  -0.06298  -0.06458  -1.86571
   D34        2.32065   0.00019  -0.00270  -0.05897  -0.06152   2.25913
   D35        0.31866  -0.00009  -0.01080  -0.05791  -0.06891   0.24976
   D36        0.31302   0.00001  -0.01215  -0.06830  -0.07990   0.23312
   D37       -1.84839   0.00018  -0.01352  -0.06429  -0.07684  -1.92523
   D38        2.43281  -0.00009  -0.02162  -0.06323  -0.08423   2.34858
   D39        2.39429  -0.00035  -0.00727  -0.07435  -0.08213   2.31216
   D40        0.23289  -0.00018  -0.00864  -0.07034  -0.07907   0.15381
   D41       -1.76910  -0.00045  -0.01674  -0.06928  -0.08646  -1.85556
   D42        3.12292  -0.00045  -0.02360  -0.06977  -0.09323   3.02970
   D43        0.96735  -0.00049  -0.02375  -0.06440  -0.08832   0.87903
   D44       -1.00259  -0.00063  -0.02521  -0.06676  -0.09184  -1.09443
   D45        0.28929   0.00022   0.01042  -0.01271  -0.00239   0.28690
   D46       -1.86629   0.00018   0.01026  -0.00734   0.00252  -1.86376
   D47        2.44695   0.00004   0.00880  -0.00970  -0.00100   2.44596
   D48        2.81278   0.00010  -0.03446   0.03177  -0.00272   2.81006
   D49       -0.21474  -0.00026  -0.01080   0.02182   0.01111  -0.20363
   D50       -0.83033   0.00001   0.00052   0.01703   0.01754  -0.81279
   D51       -3.02521   0.00003   0.00144   0.01084   0.01223  -3.01298
   D52        1.24882   0.00004   0.00133   0.01588   0.01721   1.26603
   D53        2.33433  -0.00004  -0.00153   0.02225   0.02074   2.35507
   D54        0.13946  -0.00003  -0.00060   0.01607   0.01543   0.15488
   D55       -1.86970  -0.00001  -0.00071   0.02111   0.02041  -1.84929
   D56       -3.10302  -0.00009  -0.00265   0.00160  -0.00104  -3.10406
   D57        0.01552  -0.00003  -0.00063  -0.00362  -0.00426   0.01127
   D58        0.09757   0.00024   0.00924  -0.02747  -0.01830   0.07927
   D59       -3.01906   0.00019   0.00705  -0.02181  -0.01483  -3.03389
   D60       -1.08707  -0.00002   0.00106  -0.00099   0.00008  -1.08699
   D61        3.10316  -0.00003   0.00104  -0.00095   0.00010   3.10326
   D62        1.01668  -0.00002   0.00107  -0.00096   0.00012   1.01680
   D63        1.04465   0.00006   0.00069   0.00589   0.00657   1.05122
   D64       -1.04831   0.00006   0.00067   0.00593   0.00659  -1.04172
   D65       -3.13478   0.00006   0.00070   0.00592   0.00661  -3.12817
   D66       -3.12350  -0.00001  -0.00006   0.00308   0.00302  -3.12048
   D67        1.06672  -0.00001  -0.00008   0.00312   0.00305   1.06977
   D68       -1.01975  -0.00001  -0.00005   0.00312   0.00307  -1.01668
   D69       -0.30669  -0.00022  -0.00909   0.00321  -0.00586  -0.31255
   D70        1.80963  -0.00008  -0.00954  -0.00778  -0.01723   1.79241
   D71       -2.41023  -0.00017  -0.01202  -0.00871  -0.02063  -2.43086
   D72       -2.49217  -0.00022  -0.00862  -0.00466  -0.01332  -2.50550
   D73       -0.37585  -0.00007  -0.00906  -0.01566  -0.02468  -0.40054
   D74        1.68747  -0.00017  -0.01155  -0.01659  -0.02809   1.65938
   D75        1.66579  -0.00021  -0.00822  -0.00345  -0.01172   1.65407
   D76       -2.50108  -0.00006  -0.00867  -0.01444  -0.02308  -2.52416
   D77       -0.43776  -0.00016  -0.01115  -0.01537  -0.02648  -0.46424
         Item               Value     Threshold  Converged?
 Maximum Force            0.001232     0.000450     NO 
 RMS     Force            0.000230     0.000300     YES
 Maximum Displacement     0.213112     0.001800     NO 
 RMS     Displacement     0.047827     0.001200     NO 
 Predicted change in Energy=-2.485624D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 12:56:30 2021, MaxMem=  4294967296 cpu:        52.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.040624   -0.755427    0.981793
      2          6           0        2.688255   -0.209078   -0.286929
      3          6           0        3.877621   -1.021172   -0.787696
      4          1           0        4.244651   -0.595077   -1.715674
      5          1           0        3.611050   -2.059490   -0.967910
      6          1           0        4.713383   -0.995865   -0.093082
      7          7           0        1.628341   -0.058457   -1.298430
      8          1           0        3.007999    0.800826   -0.031527
      9          1           0        1.472647   -0.930979   -1.786626
     10          1           0        1.916387    0.628140   -1.981752
     11          8           0        2.811370   -1.238557    1.925290
     12          1           0        3.743337   -1.233734    1.706966
     13          8           0        0.843422   -0.719527    1.145636
     14         29           0       -0.072333    0.623064   -0.402742
     15         17           0        0.687180    2.694419   -0.267275
     16          6           0       -2.293545   -1.086177   -0.479850
     17          6           0       -2.720960   -0.148641    0.628171
     18          6           0       -4.189510    0.248154    0.539134
     19          1           0       -4.393498    0.789143   -0.381570
     20          1           0       -4.443483    0.886607    1.378669
     21          1           0       -4.827253   -0.627105    0.569469
     22          7           0       -1.797728    0.995207    0.610496
     23          1           0       -2.552405   -0.706070    1.548375
     24          1           0       -2.220977    1.807159    0.180050
     25          1           0       -1.543028    1.281714    1.545026
     26          8           0       -3.108266   -2.078472   -0.689700
     27          1           0       -2.775352   -2.661975   -1.379338
     28          8           0       -1.255836   -0.939899   -1.105559
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525641   0.000000
     3  C    2.564425   1.524748   0.000000
     4  H    3.487088   2.147715   1.085085   0.000000
     5  H    2.822793   2.176996   1.087033   1.762131   0.000000
     6  H    2.890814   2.181227   1.087026   1.735842   1.764018
     7  N    2.419744   1.472834   2.499386   2.703171   2.836284
     8  H    2.093934   1.089666   2.155855   2.512809   3.069510
     9  H    2.831530   2.061052   2.605743   2.793183   2.552763
    10  H    3.272964   2.041847   2.827090   2.643459   3.335133
    11  O    1.310591   2.443132   2.923088   3.965473   3.111916
    12  H    1.911514   2.477647   2.507300   3.517622   2.802559
    13  O    1.208895   2.390860   3.610420   4.446453   3.731266
    14  Cu   2.877805   2.885606   4.295793   4.673758   4.591603
    15  Cl   3.910681   3.526327   4.924974   5.057099   5.624905
    16  C    4.585936   5.062099   6.179182   6.672064   6.004147
    17  C    4.813098   5.486407   6.804944   7.362924   6.803908
    18  C    6.325953   6.942268   8.273468   8.770990   8.273157
    19  H    6.755914   7.152386   8.476650   8.849493   8.516531
    20  H    6.700555   7.405163   8.807584   9.340987   8.891649
    21  H    6.881440   7.575687   8.818845   9.355338   8.695989
    22  N    4.235036   4.730721   6.183067   6.667115   6.409167
    23  H    4.628106   5.574931   6.848486   7.540975   6.793498
    24  H    5.036951   5.327648   6.791825   7.153241   7.090932
    25  H    4.160497   4.845851   6.334691   6.903024   6.636490
    26  O    5.572737   6.103811   7.066124   7.570896   6.725100
    27  H    5.692406   6.087780   6.877815   7.325683   6.427939
    28  O    3.906112   4.093911   5.143931   5.544952   4.995899
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.442249   0.000000
     8  H    2.477947   2.060792   0.000000
     9  H    3.657139   1.011865   2.904621   0.000000
    10  H    3.745351   1.010600   2.241609   1.632737   0.000000
    11  O    2.783950   3.631055   2.833175   3.957916   4.421598
    12  H    2.058577   3.858353   2.775341   4.177664   4.517849
    13  O    4.072761   2.650768   2.895269   3.006459   3.570436
    14  Cu   5.061610   2.039368   3.107707   2.591746   2.539351
    15  Cl   5.464325   3.086647   3.004575   4.008603   2.952946
    16  C    7.018175   4.136118   5.645187   3.989480   4.787286
    17  C    7.517143   4.757767   5.844455   4.902003   5.377738
    18  C    9.011591   6.108850   7.241217   6.233742   6.616738
    19  H    9.284652   6.149927   7.409779   6.272532   6.511616
    20  H    9.463506   6.702765   7.584233   6.951497   7.197720
    21  H    9.570720   6.744413   7.986949   6.732924   7.318541
    22  N    6.844995   4.061054   4.852318   4.489069   4.544132
    23  H    7.454531   5.099249   5.973685   5.232003   5.849103
    24  H    7.484443   4.525890   5.329133   5.000807   4.814691
    25  H    6.856634   4.465297   4.840311   5.009012   4.983258
    26  O    7.918723   5.185215   6.792072   4.848170   5.851690
    27  H    7.778916   5.116383   6.874208   4.605185   5.761959
    28  O    6.054735   3.022022   4.729054   2.812215   3.645470
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957210   0.000000
    13  O    2.179466   2.998168   0.000000
    14  Cu   4.147422   4.738977   2.244689   0.000000
    15  Cl   4.978738   5.354261   3.698075   2.210368   0.000000
    16  C    5.645181   6.422451   3.552069   2.803788   4.819006
    17  C    5.785941   6.642918   3.646710   2.945086   4.527718
    18  C    7.289997   8.154133   5.160877   4.240145   5.515126
    19  H    7.832196   8.640724   5.659839   4.324407   5.427378
    20  H    7.579447   8.463312   5.530401   4.727561   5.683399
    21  H    7.782075   8.667002   5.700619   5.011724   6.491659
    22  N    5.287927   6.072383   3.194113   2.035223   3.135694
    23  H    5.403304   6.319807   3.419652   3.424063   5.035357
    24  H    6.135696   6.866698   4.087424   2.521586   3.073224
    25  H    5.045508   5.856565   3.140003   2.527956   3.202186
    26  O    6.525773   7.307671   4.564102   4.074006   6.112638
    27  H    6.645160   7.352446   4.821216   4.364806   6.474317
    28  O    5.081083   5.743550   3.085988   2.082662   4.205508
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513066   0.000000
    18  C    2.532480   1.523815   0.000000
    19  H    2.817142   2.167118   1.087188   0.000000
    20  H    3.459510   2.145244   1.084870   1.763644   0.000000
    21  H    2.780557   2.160751   1.083381   1.760221   1.758809
    22  N    2.401426   1.470053   2.506750   2.786517   2.757155
    23  H    2.079708   1.088996   2.146910   3.057772   2.478224
    24  H    2.968523   2.067836   2.536643   2.464066   2.687682
    25  H    3.204732   2.067380   3.013956   3.475569   2.931966
    26  O    1.300944   2.368763   2.844698   3.157527   3.853914
    27  H    1.877327   3.217126   3.761546   3.940070   4.793923
    28  O    1.220553   2.403851   3.566922   3.654951   4.434931
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.436800   0.000000
    23  H    2.477786   2.084105   0.000000
    24  H    3.587473   1.011775   2.880707   0.000000
    25  H    3.921917   1.010101   2.229380   1.612099   0.000000
    26  O    2.578156   3.585459   2.683551   4.079445   4.328373
    27  H    3.485519   4.276700   3.527998   4.765730   5.061937
    28  O    3.957093   2.642560   2.962960   3.182863   3.470395
                   26         27         28
    26  O    0.000000
    27  H    0.962761   0.000000
    28  O    2.213771   2.312884   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.91D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.051995   -0.898970    0.965109
      2          6           0        2.691611   -0.266301   -0.267045
      3          6           0        3.873612   -1.044975   -0.833966
      4          1           0        4.234891   -0.555441   -1.732434
      5          1           0        3.601395   -2.066972   -1.085084
      6          1           0        4.715027   -1.071878   -0.146272
      7          7           0        1.624217   -0.040671   -1.256488
      8          1           0        3.017488    0.721839    0.056615
      9          1           0        1.461068   -0.875841   -1.803976
     10          1           0        1.909537    0.691638   -1.891807
     11          8           0        2.828339   -1.450446    1.865560
     12          1           0        3.758533   -1.433391    1.640391
     13          8           0        0.856304   -0.870619    1.141025
     14         29           0       -0.066425    0.581536   -0.300658
     15         17           0        0.702540    2.635427   -0.025063
     16          6           0       -2.295092   -1.110216   -0.480237
     17          6           0       -2.709781   -0.252112    0.694948
     18          6           0       -4.177379    0.155092    0.646458
     19          1           0       -4.386571    0.760698   -0.231869
     20          1           0       -4.422004    0.733299    1.531206
     21          1           0       -4.818399   -0.717896    0.619990
     22          7           0       -1.782094    0.886898    0.750705
     23          1           0       -2.536092   -0.873958    1.571905
     24          1           0       -2.205497    1.728787    0.382410
     25          1           0       -1.518728    1.105545    1.701039
     26          8           0       -3.115488   -2.082302   -0.753101
     27          1           0       -2.790498   -2.616598   -1.485096
     28          8           0       -1.261864   -0.923550   -1.102608
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7606198      0.3452714      0.2918713
 Leave Link  202 at Sun Jul 25 12:56:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.0088698817 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sun Jul 25 12:56:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.59D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.01D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Jul 25 12:56:31 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 12:56:31 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-28106.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.004310   -0.002481   -0.001670 Ang=  -0.60 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05514188946    
 Leave Link  401 at Sun Jul 25 12:56:36 2021, MaxMem=  4294967296 cpu:        70.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49553456860    
 DIIS: error= 3.94D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49553456860     IErMin= 1 ErrMin= 3.94D-03
 ErrMax= 3.94D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-02 BMatP= 3.64D-02
 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 GapD=    0.448 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.96D-03 MaxDP=8.36D-01              OVMax= 1.28D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.44D-03    CP:  9.62D-01
 E= -2747.50128894140     Delta-E=       -0.005754372802 Rises=F Damp=F
 DIIS: error= 3.45D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.50128894140     IErMin= 2 ErrMin= 3.45D-04
 ErrMax= 3.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 3.64D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03
 Coeff-Com: -0.425D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.424D-01 0.104D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.50D-04 MaxDP=1.00D-01 DE=-5.75D-03 OVMax= 3.79D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.71D-04    CP:  9.57D-01  1.07D+00
 E= -2747.50151198342     Delta-E=       -0.000223042019 Rises=F Damp=F
 DIIS: error= 1.96D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.50151198342     IErMin= 3 ErrMin= 1.96D-04
 ErrMax= 1.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 4.49D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
 Coeff-Com: -0.230D-01 0.376D+00 0.647D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.230D-01 0.376D+00 0.647D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.31D-04 MaxDP=2.37D-02 DE=-2.23D-04 OVMax= 1.81D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.88D-04    CP:  9.58D-01  1.07D+00  6.95D-01
 E= -2747.50154212388     Delta-E=       -0.000030140463 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.50154212388     IErMin= 4 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-05 BMatP= 1.90D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com: -0.986D-03-0.929D-01 0.393D+00 0.701D+00
 Coeff-En:   0.000D+00 0.000D+00 0.106D+00 0.894D+00
 Coeff:     -0.985D-03-0.927D-01 0.393D+00 0.701D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.04D-04 MaxDP=3.42D-02 DE=-3.01D-05 OVMax= 1.30D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.03D-05    CP:  9.56D-01  1.07D+00  1.02D+00  7.34D-01
 E= -2747.50155981120     Delta-E=       -0.000017687325 Rises=F Damp=F
 DIIS: error= 6.20D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.50155981120     IErMin= 5 ErrMin= 6.20D-05
 ErrMax= 6.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-06 BMatP= 8.14D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.912D-03-0.695D-01 0.154D+00 0.345D+00 0.570D+00
 Coeff:      0.912D-03-0.695D-01 0.154D+00 0.345D+00 0.570D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=4.91D-05 MaxDP=8.04D-03 DE=-1.77D-05 OVMax= 6.87D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.23D-05    CP:  9.56D-01  1.07D+00  9.69D-01  8.55D-01  9.52D-01
 E= -2747.50156328560     Delta-E=       -0.000003474397 Rises=F Damp=F
 DIIS: error= 5.16D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.50156328560     IErMin= 6 ErrMin= 5.16D-05
 ErrMax= 5.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 7.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D-03-0.261D-02-0.419D-01-0.443D-01 0.181D+00 0.907D+00
 Coeff:      0.548D-03-0.261D-02-0.419D-01-0.443D-01 0.181D+00 0.907D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=5.37D-05 MaxDP=5.99D-03 DE=-3.47D-06 OVMax= 1.07D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  9.56D-01  1.07D+00  9.78D-01  8.23D-01  1.20D+00
                    CP:  2.01D+00
 E= -2747.50156715523     Delta-E=       -0.000003869630 Rises=F Damp=F
 DIIS: error= 4.72D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.50156715523     IErMin= 7 ErrMin= 4.72D-05
 ErrMax= 4.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 2.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.431D-03 0.491D-01-0.129D+00-0.262D+00-0.337D+00 0.396D+00
 Coeff-Com:  0.128D+01
 Coeff:     -0.431D-03 0.491D-01-0.129D+00-0.262D+00-0.337D+00 0.396D+00
 Coeff:      0.128D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=8.48D-05 MaxDP=1.08D-02 DE=-3.87D-06 OVMax= 1.91D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.69D-05    CP:  9.56D-01  1.07D+00  9.45D-01  8.11D-01  1.56D+00
                    CP:  3.00D+00  2.59D+00
 E= -2747.50157268318     Delta-E=       -0.000005527946 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.50157268318     IErMin= 8 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.503D-03 0.139D-01-0.868D-03-0.265D-01-0.199D+00-0.583D+00
 Coeff-Com:  0.274D+00 0.152D+01
 Coeff:     -0.503D-03 0.139D-01-0.868D-03-0.265D-01-0.199D+00-0.583D+00
 Coeff:      0.274D+00 0.152D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.29D-04 MaxDP=1.52D-02 DE=-5.53D-06 OVMax= 2.42D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.36D-05    CP:  9.55D-01  1.07D+00  9.08D-01  7.09D-01  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.50157770921     Delta-E=       -0.000005026029 Rises=F Damp=F
 DIIS: error= 2.20D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.50157770921     IErMin= 9 ErrMin= 2.20D-05
 ErrMax= 2.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-07 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-03-0.380D-01 0.110D+00 0.215D+00 0.235D+00-0.606D+00
 Coeff-Com: -0.105D+01 0.574D+00 0.156D+01
 Coeff:      0.191D-03-0.380D-01 0.110D+00 0.215D+00 0.235D+00-0.606D+00
 Coeff:     -0.105D+01 0.574D+00 0.156D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.64D-04 MaxDP=1.94D-02 DE=-5.03D-06 OVMax= 3.03D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.10D-05    CP:  9.53D-01  1.07D+00  8.52D-01  5.55D-01  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.50158083101     Delta-E=       -0.000003121800 Rises=F Damp=F
 DIIS: error= 5.78D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.50158083101     IErMin=10 ErrMin= 5.78D-06
 ErrMax= 5.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-08 BMatP= 4.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-03-0.156D-01 0.350D-01 0.725D-01 0.129D+00-0.681D-01
 Coeff-Com: -0.382D+00-0.189D+00 0.502D+00 0.915D+00
 Coeff:      0.180D-03-0.156D-01 0.350D-01 0.725D-01 0.129D+00-0.681D-01
 Coeff:     -0.382D+00-0.189D+00 0.502D+00 0.915D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=4.84D-05 MaxDP=5.76D-03 DE=-3.12D-06 OVMax= 7.92D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.56D-05    CP:  9.53D-01  1.07D+00  8.38D-01  4.98D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
 E= -2747.50158107573     Delta-E=       -0.000000244727 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.50158107573     IErMin=11 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 8.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-04 0.299D-02-0.109D-01-0.227D-01-0.458D-02 0.821D-01
 Coeff-Com:  0.112D+00-0.166D+00-0.164D+00 0.239D+00 0.932D+00
 Coeff:      0.131D-04 0.299D-02-0.109D-01-0.227D-01-0.458D-02 0.821D-01
 Coeff:      0.112D+00-0.166D+00-0.164D+00 0.239D+00 0.932D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.51D-05 MaxDP=2.41D-03 DE=-2.45D-07 OVMax= 1.75D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.84D-06    CP:  9.53D-01  1.07D+00  8.37D-01  4.78D-01  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
                    CP:  1.25D+00
 E= -2747.50158110229     Delta-E=       -0.000000026555 Rises=F Damp=F
 DIIS: error= 1.87D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.50158110229     IErMin=12 ErrMin= 1.87D-06
 ErrMax= 1.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-09 BMatP= 1.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-04 0.333D-02-0.873D-02-0.195D-01-0.175D-01 0.347D-01
 Coeff-Com:  0.101D+00-0.414D-01-0.129D+00-0.288D-01 0.371D+00 0.734D+00
 Coeff:     -0.206D-04 0.333D-02-0.873D-02-0.195D-01-0.175D-01 0.347D-01
 Coeff:      0.101D+00-0.414D-01-0.129D+00-0.288D-01 0.371D+00 0.734D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=4.69D-04 DE=-2.66D-08 OVMax= 3.78D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  9.53D-01  1.07D+00  8.38D-01  4.74D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.29D+00  1.28D+00
 E= -2747.50158110976     Delta-E=       -0.000000007469 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.50158110976     IErMin=13 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 6.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04-0.487D-03 0.300D-02 0.472D-02-0.109D-02-0.353D-01
 Coeff-Com: -0.205D-01 0.670D-01 0.445D-01-0.126D+00-0.341D+00 0.234D+00
 Coeff-Com:  0.117D+01
 Coeff:     -0.118D-04-0.487D-03 0.300D-02 0.472D-02-0.109D-02-0.353D-01
 Coeff:     -0.205D-01 0.670D-01 0.445D-01-0.126D+00-0.341D+00 0.234D+00
 Coeff:      0.117D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.07D-06 MaxDP=4.54D-04 DE=-7.47D-09 OVMax= 6.53D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.20D-07    CP:  9.53D-01  1.07D+00  8.39D-01  4.69D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.34D+00  1.49D+00  1.84D+00
 E= -2747.50158111901     Delta-E=       -0.000000009257 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.50158111901     IErMin=14 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 4.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-04-0.287D-02 0.774D-02 0.173D-01 0.139D-01-0.335D-01
 Coeff-Com: -0.886D-01 0.463D-01 0.115D+00-0.815D-03-0.381D+00-0.580D+00
 Coeff-Com:  0.207D+00 0.168D+01
 Coeff:      0.143D-04-0.287D-02 0.774D-02 0.173D-01 0.139D-01-0.335D-01
 Coeff:     -0.886D-01 0.463D-01 0.115D+00-0.815D-03-0.381D+00-0.580D+00
 Coeff:      0.207D+00 0.168D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=5.82D-04 DE=-9.26D-09 OVMax= 1.15D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.41D-07    CP:  9.53D-01  1.07D+00  8.39D-01  4.63D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.41D+00  1.70D+00  3.00D+00  2.27D+00
 E= -2747.50158112969     Delta-E=       -0.000000010672 Rises=F Damp=F
 DIIS: error= 8.27D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.50158112969     IErMin=15 ErrMin= 8.27D-07
 ErrMax= 8.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 2.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04-0.730D-03 0.745D-03 0.399D-02 0.353D-02 0.142D-01
 Coeff-Com: -0.230D-01-0.221D-01 0.125D-01 0.748D-01 0.639D-01-0.358D+00
 Coeff-Com: -0.640D+00 0.659D+00 0.121D+01
 Coeff:      0.123D-04-0.730D-03 0.745D-03 0.399D-02 0.353D-02 0.142D-01
 Coeff:     -0.230D-01-0.221D-01 0.125D-01 0.748D-01 0.639D-01-0.358D+00
 Coeff:     -0.640D+00 0.659D+00 0.121D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.02D-06 MaxDP=4.16D-04 DE=-1.07D-08 OVMax= 9.31D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.50D-07    CP:  9.53D-01  1.07D+00  8.39D-01  4.60D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.46D+00  1.84D+00  3.00D+00  3.00D+00  2.20D+00
 E= -2747.50158113448     Delta-E=       -0.000000004797 Rises=F Damp=F
 DIIS: error= 4.13D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.50158113448     IErMin=16 ErrMin= 4.13D-07
 ErrMax= 4.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 1.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-05 0.124D-02-0.387D-02-0.709D-02-0.755D-02 0.249D-01
 Coeff-Com:  0.344D-01-0.287D-01-0.553D-01 0.256D-01 0.218D+00 0.174D+00
 Coeff-Com: -0.349D+00-0.618D+00 0.425D+00 0.117D+01
 Coeff:     -0.334D-05 0.124D-02-0.387D-02-0.709D-02-0.755D-02 0.249D-01
 Coeff:      0.344D-01-0.287D-01-0.553D-01 0.256D-01 0.218D+00 0.174D+00
 Coeff:     -0.349D+00-0.618D+00 0.425D+00 0.117D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.04D-06 MaxDP=2.60D-04 DE=-4.80D-09 OVMax= 5.84D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.92D-07    CP:  9.53D-01  1.07D+00  8.39D-01  4.58D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.49D+00  1.87D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00
 E= -2747.50158113589     Delta-E=       -0.000000001410 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.50158113589     IErMin=17 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-11 BMatP= 4.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-05 0.494D-03-0.128D-02-0.264D-02-0.350D-02 0.471D-02
 Coeff-Com:  0.132D-01-0.183D-02-0.182D-01-0.912D-02 0.471D-01 0.131D+00
 Coeff-Com:  0.361D-01-0.315D+00-0.150D+00 0.333D+00 0.936D+00
 Coeff:     -0.348D-05 0.494D-03-0.128D-02-0.264D-02-0.350D-02 0.471D-02
 Coeff:      0.132D-01-0.183D-02-0.182D-01-0.912D-02 0.471D-01 0.131D+00
 Coeff:      0.361D-01-0.315D+00-0.150D+00 0.333D+00 0.936D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=6.79D-07 MaxDP=8.60D-05 DE=-1.41D-09 OVMax= 1.52D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.11D-07    CP:  9.53D-01  1.07D+00  8.38D-01  4.58D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.51D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.57D+00
 E= -2747.50158113606     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.50158113606     IErMin=18 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 8.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-06-0.211D-03 0.664D-03 0.134D-02 0.802D-03-0.416D-02
 Coeff-Com: -0.670D-02 0.684D-02 0.953D-02-0.722D-02-0.429D-01-0.197D-01
 Coeff-Com:  0.854D-01 0.104D+00-0.125D+00-0.246D+00 0.124D+00 0.112D+01
 Coeff:      0.275D-06-0.211D-03 0.664D-03 0.134D-02 0.802D-03-0.416D-02
 Coeff:     -0.670D-02 0.684D-02 0.953D-02-0.722D-02-0.429D-01-0.197D-01
 Coeff:      0.854D-01 0.104D+00-0.125D+00-0.246D+00 0.124D+00 0.112D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.47D-07 MaxDP=4.57D-05 DE=-1.66D-10 OVMax= 6.99D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.65D-08    CP:  9.53D-01  1.07D+00  8.38D-01  4.58D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.51D+00  1.90D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  1.86D+00  1.72D+00
 E= -2747.50158113613     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.50158113613     IErMin=19 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 2.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.726D-06-0.114D-03 0.304D-03 0.637D-03 0.702D-03-0.104D-02
 Coeff-Com: -0.323D-02 0.793D-03 0.427D-02 0.148D-02-0.125D-01-0.288D-01
 Coeff-Com: -0.558D-02 0.732D-01 0.270D-01-0.787D-01-0.185D+00 0.288D-01
 Coeff-Com:  0.118D+01
 Coeff:      0.726D-06-0.114D-03 0.304D-03 0.637D-03 0.702D-03-0.104D-02
 Coeff:     -0.323D-02 0.793D-03 0.427D-02 0.148D-02-0.125D-01-0.288D-01
 Coeff:     -0.558D-02 0.732D-01 0.270D-01-0.787D-01-0.185D+00 0.288D-01
 Coeff:      0.118D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.85D-05 DE=-7.64D-11 OVMax= 3.97D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.65D-08    CP:  9.53D-01  1.07D+00  8.38D-01  4.58D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.52D+00  1.91D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00  1.93D+00  1.95D+00  1.45D+00
 E= -2747.50158113608     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 8.74D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.50158113613     IErMin=20 ErrMin= 8.74D-08
 ErrMax= 8.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-12 BMatP= 1.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-06 0.155D-03-0.471D-03-0.994D-03-0.549D-03 0.274D-02
 Coeff-Com:  0.498D-02-0.477D-02-0.664D-02 0.447D-02 0.294D-01 0.171D-01
 Coeff-Com: -0.545D-01-0.786D-01 0.783D-01 0.172D+00-0.487D-01-0.745D+00
 Coeff-Com: -0.172D+00 0.180D+01
 Coeff:     -0.295D-06 0.155D-03-0.471D-03-0.994D-03-0.549D-03 0.274D-02
 Coeff:      0.498D-02-0.477D-02-0.664D-02 0.447D-02 0.294D-01 0.171D-01
 Coeff:     -0.545D-01-0.786D-01 0.783D-01 0.172D+00-0.487D-01-0.745D+00
 Coeff:     -0.172D+00 0.180D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=8.00D-08 MaxDP=9.46D-06 DE= 5.55D-11 OVMax= 5.52D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.50158113639     Delta-E=       -0.000000000316 Rises=F Damp=F
 DIIS: error= 5.95D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50158113639     IErMin=20 ErrMin= 5.95D-08
 ErrMax= 5.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 7.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.298D-03-0.662D-03-0.423D-03 0.116D-02 0.344D-02
 Coeff-Com: -0.209D-02-0.413D-02 0.389D-03 0.161D-01 0.235D-01-0.992D-02
 Coeff-Com: -0.705D-01 0.374D-02 0.962D-01 0.107D+00-0.215D+00-0.935D+00
 Coeff-Com:  0.516D+00 0.147D+01
 Coeff:      0.104D-03-0.298D-03-0.662D-03-0.423D-03 0.116D-02 0.344D-02
 Coeff:     -0.209D-02-0.413D-02 0.389D-03 0.161D-01 0.235D-01-0.992D-02
 Coeff:     -0.705D-01 0.374D-02 0.962D-01 0.107D+00-0.215D+00-0.935D+00
 Coeff:      0.516D+00 0.147D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.00D-07 MaxDP=3.10D-05 DE=-3.16D-10 OVMax= 6.06D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.00D+00
 E= -2747.50158113651     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 2.75D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50158113651     IErMin=20 ErrMin= 2.75D-08
 ErrMax= 2.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 3.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-04 0.191D-04-0.530D-04-0.596D-03-0.290D-04 0.103D-02
 Coeff-Com:  0.515D-03-0.212D-02-0.487D-02 0.485D-02 0.203D-01 0.183D-02
 Coeff-Com: -0.357D-01-0.391D-01 0.692D-01 0.290D+00-0.261D+00-0.777D+00
 Coeff-Com:  0.526D+00 0.121D+01
 Coeff:      0.247D-04 0.191D-04-0.530D-04-0.596D-03-0.290D-04 0.103D-02
 Coeff:      0.515D-03-0.212D-02-0.487D-02 0.485D-02 0.203D-01 0.183D-02
 Coeff:     -0.357D-01-0.391D-01 0.692D-01 0.290D+00-0.261D+00-0.777D+00
 Coeff:      0.526D+00 0.121D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.89D-05 DE=-1.13D-10 OVMax= 4.19D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.99D-08    CP:  1.00D+00  1.92D+00
 E= -2747.50158113642     Delta-E=        0.000000000087 Rises=F Damp=F
 DIIS: error= 6.90D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.50158113651     IErMin=20 ErrMin= 6.90D-09
 ErrMax= 6.90D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 1.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.913D-05-0.288D-04 0.280D-04-0.620D-04 0.988D-04 0.334D-04
 Coeff-Com: -0.345D-04-0.837D-03-0.206D-02-0.472D-03 0.717D-02 0.121D-02
 Coeff-Com: -0.111D-01-0.171D-01 0.320D-01 0.182D+00-0.114D+00-0.290D+00
 Coeff-Com:  0.241D-01 0.119D+01
 Coeff:      0.913D-05-0.288D-04 0.280D-04-0.620D-04 0.988D-04 0.334D-04
 Coeff:     -0.345D-04-0.837D-03-0.206D-02-0.472D-03 0.717D-02 0.121D-02
 Coeff:     -0.111D-01-0.171D-01 0.320D-01 0.182D+00-0.114D+00-0.290D+00
 Coeff:      0.241D-01 0.119D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=5.61D-08 MaxDP=9.45D-06 DE= 8.73D-11 OVMax= 1.09D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  2.24D+00  1.61D+00
 E= -2747.50158113650     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 3.31D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.50158113651     IErMin=20 ErrMin= 3.31D-09
 ErrMax= 3.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-14 BMatP= 1.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.478D-05 0.570D-04-0.422D-05-0.918D-04-0.572D-04 0.247D-03
 Coeff-Com:  0.463D-03-0.936D-03-0.266D-02 0.105D-02 0.502D-02 0.320D-02
 Coeff-Com: -0.146D-01-0.380D-01 0.785D-01 0.983D-01-0.144D+00-0.184D+00
 Coeff-Com:  0.257D+00 0.940D+00
 Coeff:      0.478D-05 0.570D-04-0.422D-05-0.918D-04-0.572D-04 0.247D-03
 Coeff:      0.463D-03-0.936D-03-0.266D-02 0.105D-02 0.502D-02 0.320D-02
 Coeff:     -0.146D-01-0.380D-01 0.785D-01 0.983D-01-0.144D+00-0.184D+00
 Coeff:      0.257D+00 0.940D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.63D-06 DE=-7.55D-11 OVMax= 2.10D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.33D-09    CP:  1.00D+00  2.30D+00  1.71D+00  1.16D+00
 E= -2747.50158113643     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 1.97D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.50158113651     IErMin=20 ErrMin= 1.97D-09
 ErrMax= 1.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 3.60D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-04-0.455D-05-0.154D-04-0.333D-05 0.629D-04 0.797D-04
 Coeff-Com: -0.411D-03-0.976D-03 0.129D-03 0.178D-02 0.229D-02-0.156D-02
 Coeff-Com: -0.107D-01-0.526D-03 0.366D-01-0.121D-02-0.568D-01-0.133D+00
 Coeff-Com:  0.228D+00 0.937D+00
 Coeff:      0.105D-04-0.455D-05-0.154D-04-0.333D-05 0.629D-04 0.797D-04
 Coeff:     -0.411D-03-0.976D-03 0.129D-03 0.178D-02 0.229D-02-0.156D-02
 Coeff:     -0.107D-01-0.526D-03 0.366D-01-0.121D-02-0.568D-01-0.133D+00
 Coeff:      0.228D+00 0.937D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=5.77D-09 MaxDP=8.65D-07 DE= 6.91D-11 OVMax= 6.53D-08

 SCF Done:  E(UBHandHLYP) =  -2747.50158114     A.U. after   25 cycles
            NFock= 25  Conv=0.58D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739259044826D+03 PE=-9.658190586049D+03 EE= 2.596421090205D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sun Jul 25 13:00:04 2021, MaxMem=  4294967296 cpu:      3317.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14831626D+03


 **** Warning!!: The largest beta MO coefficient is  0.15050742D+03

 Leave Link  801 at Sun Jul 25 13:00:04 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Jul 25 13:00:05 2021, MaxMem=  4294967296 cpu:        11.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 13:00:05 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 13:04:22 2021, MaxMem=  4294967296 cpu:      4084.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 3.00D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.31D+01 4.33D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.22D-01 1.82D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.37D-03 6.45D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.99D-05 7.04D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.11D-07 4.18D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.86D-09 4.17D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-11 5.74D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.88D-13 4.23D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-15 3.23D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.84D-15 5.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.27 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 13:21:59 2021, MaxMem=  4294967296 cpu:     16873.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sun Jul 25 13:22:00 2021, MaxMem=  4294967296 cpu:        11.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 13:22:00 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 13:25:35 2021, MaxMem=  4294967296 cpu:      3424.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.33634819D-01-2.16749554D+00-8.56551000D-01
 Polarizability= 1.47569429D+02 1.99453907D+00 1.18754972D+02
                -5.53190981D+00 2.59266591D+00 1.03494510D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000031881   -0.000019681    0.000030238
      2        6           0.000092851   -0.000003044    0.000014354
      3        6           0.000001746    0.000002711   -0.000001985
      4        1           0.000001944    0.000001555   -0.000000834
      5        1           0.000001987   -0.000002918   -0.000002995
      6        1          -0.000002638    0.000000034   -0.000001137
      7        7           0.000100159    0.000091555    0.000039871
      8        1           0.000014917   -0.000033028    0.000026122
      9        1          -0.000031560    0.000028543   -0.000004811
     10        1          -0.000058604   -0.000100350   -0.000114423
     11        8           0.000002481   -0.000004509   -0.000007318
     12        1           0.000001731    0.000001257    0.000003339
     13        8           0.000056104   -0.000018905   -0.000023825
     14       29           0.000172879   -0.000098525    0.000344274
     15       17          -0.000048445    0.000196382   -0.000099159
     16        6           0.000031447    0.000017710   -0.000081026
     17        6          -0.000013861   -0.000007452   -0.000086135
     18        6           0.000006898    0.000012062    0.000007329
     19        1          -0.000000986   -0.000003718    0.000001173
     20        1          -0.000001306    0.000001154    0.000001182
     21        1           0.000003441   -0.000003324    0.000003985
     22        7          -0.000049054    0.000174259   -0.000035508
     23        1           0.000021938    0.000005604   -0.000002111
     24        1          -0.000042645   -0.000000500   -0.000003266
     25        1          -0.000017697   -0.000088431    0.000055393
     26        8          -0.000026440   -0.000024818    0.000014032
     27        1           0.000000222    0.000007423   -0.000004421
     28        8          -0.000249388   -0.000131045   -0.000072337
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000344274 RMS     0.000071070
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 13:25:35 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000379185 RMS     0.000063548
 Search for a local minimum.
 Step number   3 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .63548D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.57D-04 DEPred=-2.49D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 3.52D-01 DXNew= 8.4853D-01 1.0549D+00
 Trust test= 1.03D+00 RLast= 3.52D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00030   0.00170   0.00212   0.00280   0.00288
     Eigenvalues ---    0.00296   0.00626   0.01039   0.01188   0.01320
     Eigenvalues ---    0.02174   0.02498   0.02753   0.02924   0.03404
     Eigenvalues ---    0.03529   0.03683   0.03865   0.04007   0.04217
     Eigenvalues ---    0.04630   0.04763   0.04791   0.04815   0.04844
     Eigenvalues ---    0.04887   0.04992   0.05544   0.05750   0.05836
     Eigenvalues ---    0.06210   0.06655   0.07302   0.07775   0.09042
     Eigenvalues ---    0.10142   0.12635   0.13092   0.13210   0.13330
     Eigenvalues ---    0.13554   0.14089   0.15473   0.15943   0.16094
     Eigenvalues ---    0.16548   0.17820   0.18520   0.20281   0.21058
     Eigenvalues ---    0.24521   0.25310   0.26467   0.29940   0.30340
     Eigenvalues ---    0.31386   0.33769   0.34157   0.35750   0.35822
     Eigenvalues ---    0.35903   0.35997   0.36001   0.36257   0.36563
     Eigenvalues ---    0.36746   0.37226   0.47053   0.47160   0.47569
     Eigenvalues ---    0.47819   0.51194   0.52526   0.55845   0.57009
     Eigenvalues ---    0.81976   0.84411   0.92547
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-2.72013580D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.57D-04 SmlDif=  1.00D-05
 RMS Error=  0.4382160933D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.21441   -0.21441
 Iteration  1 RMS(Cart)=  0.02566318 RMS(Int)=  0.00019649
 Iteration  2 RMS(Cart)=  0.00035546 RMS(Int)=  0.00002419
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00002419
 ITry= 1 IFail=0 DXMaxC= 8.72D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88304  -0.00002  -0.00004   0.00006   0.00002   2.88307
    R2        2.47666   0.00000  -0.00032  -0.00001  -0.00034   2.47632
    R3        2.28448  -0.00006   0.00032  -0.00006   0.00026   2.28474
    R4        2.88136   0.00000  -0.00008  -0.00004  -0.00012   2.88124
    R5        2.78325   0.00018  -0.00044   0.00016  -0.00029   2.78297
    R6        2.05917  -0.00002   0.00005  -0.00003   0.00001   2.05918
    R7        2.05051   0.00000  -0.00001   0.00000   0.00000   2.05051
    R8        2.05420   0.00000   0.00000   0.00000   0.00000   2.05420
    R9        2.05418   0.00000   0.00003  -0.00001   0.00002   2.05420
   R10        1.91215  -0.00002   0.00003   0.00000   0.00004   1.91219
   R11        1.90976  -0.00001  -0.00002   0.00000  -0.00002   1.90974
   R12        3.85385   0.00021   0.00028  -0.00006   0.00022   3.85407
   R13        1.80887   0.00000   0.00004  -0.00002   0.00002   1.80889
   R14        4.17699   0.00016  -0.00073   0.00270   0.00197   4.17896
   R15        3.84601   0.00009   0.00022   0.00095   0.00115   3.84716
   R16        3.93566   0.00025   0.00494   0.00190   0.00685   3.94251
   R17        2.85928   0.00000  -0.00005  -0.00002  -0.00005   2.85923
   R18        2.45843   0.00003   0.00012   0.00024   0.00036   2.45878
   R19        2.30651  -0.00007  -0.00013  -0.00027  -0.00038   2.30613
   R20        2.87959  -0.00001  -0.00015   0.00043   0.00027   2.87987
   R21        2.77800   0.00002   0.00020   0.00024   0.00043   2.77842
   R22        2.05790   0.00000   0.00009  -0.00017  -0.00008   2.05783
   R23        2.05449   0.00000  -0.00002   0.00002   0.00000   2.05448
   R24        2.05011   0.00000   0.00000   0.00000   0.00000   2.05011
   R25        2.04729   0.00000   0.00000  -0.00003  -0.00002   2.04727
   R26        1.91198   0.00002   0.00008  -0.00007   0.00001   1.91199
   R27        1.90881   0.00002  -0.00002   0.00002   0.00000   1.90881
   R28        1.81935   0.00000   0.00001  -0.00003  -0.00002   1.81933
    A1        2.07264   0.00000   0.00069   0.00002   0.00071   2.07334
    A2        2.12054  -0.00001  -0.00079  -0.00002  -0.00081   2.11973
    A3        2.08953   0.00001   0.00010   0.00001   0.00010   2.08963
    A4        1.99710  -0.00006   0.00032   0.00010   0.00042   1.99752
    A5        1.87785   0.00010  -0.00167   0.00006  -0.00161   1.87625
    A6        1.83542   0.00000   0.00040  -0.00017   0.00023   1.83565
    A7        1.97172  -0.00005   0.00074  -0.00016   0.00059   1.97230
    A8        1.91953   0.00001  -0.00008  -0.00005  -0.00013   1.91940
    A9        1.85184   0.00001   0.00025   0.00023   0.00048   1.85232
   A10        1.91301   0.00000  -0.00002   0.00000  -0.00002   1.91300
   A11        1.95185   0.00001   0.00010  -0.00007   0.00003   1.95188
   A12        1.95786   0.00000  -0.00016   0.00003  -0.00013   1.95773
   A13        1.89257   0.00000  -0.00008   0.00007  -0.00001   1.89257
   A14        1.85176   0.00000   0.00000   0.00003   0.00002   1.85178
   A15        1.89306   0.00000   0.00015  -0.00004   0.00011   1.89317
   A16        1.93253  -0.00013  -0.00021   0.00021  -0.00004   1.93249
   A17        1.90575  -0.00010   0.00143   0.00038   0.00179   1.90754
   A18        1.90993   0.00038  -0.00084   0.00125   0.00038   1.91031
   A19        1.87913   0.00006   0.00004  -0.00065  -0.00058   1.87855
   A20        1.95169  -0.00011  -0.00268   0.00015  -0.00253   1.94916
   A21        1.88348  -0.00011   0.00248  -0.00140   0.00109   1.88457
   A22        1.98945   0.00001  -0.00005   0.00003  -0.00003   1.98942
   A23        1.62436   0.00003   0.00218  -0.00115   0.00098   1.62534
   A24        1.64575   0.00001  -0.00094   0.00112   0.00021   1.64596
   A25        1.66036  -0.00005   0.00188  -0.00344  -0.00155   1.65880
   A26        1.39334  -0.00005  -0.00069   0.00068  -0.00008   1.39326
   A27        1.99746  -0.00001  -0.00007  -0.00096  -0.00099   1.99647
   A28        2.14280  -0.00001  -0.00009   0.00097   0.00082   2.14361
   A29        2.14261   0.00002   0.00015   0.00000   0.00017   2.14278
   A30        1.97229  -0.00003   0.00091  -0.00199  -0.00103   1.97126
   A31        1.87121   0.00005   0.00041   0.00148   0.00181   1.87303
   A32        1.83165   0.00000  -0.00097   0.00121   0.00023   1.83188
   A33        1.98442  -0.00002   0.00016  -0.00145  -0.00128   1.98315
   A34        1.90904   0.00001   0.00004  -0.00075  -0.00072   1.90832
   A35        1.88730  -0.00001  -0.00070   0.00190   0.00121   1.88851
   A36        1.93894   0.00000   0.00002  -0.00021  -0.00019   1.93874
   A37        1.91096   0.00000   0.00002  -0.00002   0.00000   1.91096
   A38        1.93403  -0.00001  -0.00001  -0.00009  -0.00011   1.93393
   A39        1.89503   0.00000  -0.00002   0.00011   0.00009   1.89512
   A40        1.89154   0.00000   0.00000   0.00016   0.00016   1.89170
   A41        1.89228   0.00000  -0.00001   0.00007   0.00006   1.89234
   A42        1.97809  -0.00001   0.00065   0.00422   0.00474   1.98284
   A43        1.86458   0.00005  -0.00231  -0.00355  -0.00584   1.85874
   A44        1.87413   0.00000   0.00312  -0.00181   0.00135   1.87548
   A45        1.94639  -0.00003   0.00014   0.00023   0.00043   1.94682
   A46        1.94759  -0.00002  -0.00187   0.00044  -0.00141   1.94618
   A47        1.84571   0.00001   0.00032   0.00000   0.00029   1.84600
   A48        1.94043  -0.00001  -0.00008   0.00002  -0.00006   1.94037
   A49        1.98240   0.00001  -0.00015   0.00187   0.00162   1.98402
   A50        3.03909  -0.00004  -0.00163   0.00180   0.00013   3.03922
   A51        3.05370  -0.00011   0.00119  -0.00276  -0.00164   3.05206
   A52        3.01369   0.00019  -0.00297   0.00868   0.00570   3.01939
   A53        2.74280  -0.00013  -0.01948  -0.00419  -0.02366   2.71914
    D1        0.68621   0.00000  -0.00178  -0.00005  -0.00182   0.68439
    D2        2.89262  -0.00003  -0.00189  -0.00013  -0.00203   2.89059
    D3       -1.42198   0.00002  -0.00214   0.00007  -0.00206  -1.42404
    D4       -2.48892   0.00002  -0.00167  -0.00002  -0.00169  -2.49061
    D5       -0.28252  -0.00002  -0.00179  -0.00010  -0.00190  -0.28441
    D6        1.68607   0.00004  -0.00204   0.00010  -0.00193   1.68414
    D7       -0.04028   0.00001  -0.00041   0.00018  -0.00023  -0.04051
    D8        3.13425   0.00000  -0.00049   0.00015  -0.00034   3.13391
    D9        3.09182   0.00003  -0.00048   0.00054   0.00006   3.09188
   D10        0.99236   0.00003  -0.00044   0.00050   0.00006   0.99242
   D11       -1.13911   0.00003  -0.00060   0.00059   0.00000  -1.13912
   D12        0.93498  -0.00002   0.00092   0.00051   0.00143   0.93641
   D13       -1.16448  -0.00002   0.00096   0.00047   0.00143  -1.16304
   D14        2.98724  -0.00002   0.00081   0.00056   0.00137   2.98861
   D15       -1.13039  -0.00001   0.00018   0.00035   0.00053  -1.12986
   D16        3.05334  -0.00001   0.00022   0.00031   0.00053   3.05387
   D17        0.92186  -0.00001   0.00007   0.00040   0.00047   0.92234
   D18       -1.48110   0.00002   0.00924  -0.00586   0.00339  -1.47772
   D19        2.73602   0.00009   0.00843  -0.00541   0.00302   2.73904
   D20        0.67800   0.00005   0.00510  -0.00467   0.00043   0.67843
   D21        0.74017  -0.00002   0.00890  -0.00579   0.00311   0.74329
   D22       -1.32588   0.00005   0.00810  -0.00535   0.00274  -1.32314
   D23        2.89928   0.00002   0.00476  -0.00461   0.00015   2.89943
   D24        2.84460  -0.00003   0.00940  -0.00579   0.00362   2.84822
   D25        0.77854   0.00004   0.00860  -0.00535   0.00325   0.78179
   D26       -1.27948   0.00001   0.00526  -0.00460   0.00066  -1.27882
   D27        1.34444   0.00007   0.00509   0.00347   0.00857   1.35301
   D28       -2.18122  -0.00007  -0.01401  -0.00155  -0.01555  -2.19677
   D29       -2.79096   0.00010   0.00235   0.00472   0.00707  -2.78390
   D30       -0.03343  -0.00004  -0.01675  -0.00031  -0.01706  -0.05049
   D31       -0.72746   0.00003   0.00242   0.00313   0.00557  -0.72189
   D32        2.03007  -0.00011  -0.01668  -0.00190  -0.01855   2.01152
   D33       -1.86571  -0.00003  -0.01385  -0.02487  -0.03875  -1.90446
   D34        2.25913   0.00003  -0.01319  -0.02538  -0.03855   2.22058
   D35        0.24976  -0.00001  -0.01477  -0.02086  -0.03566   0.21409
   D36        0.23312   0.00002  -0.01713  -0.02130  -0.03843   0.19469
   D37       -1.92523   0.00008  -0.01648  -0.02181  -0.03823  -1.96346
   D38        2.34858   0.00004  -0.01806  -0.01729  -0.03534   2.31324
   D39        2.31216  -0.00011  -0.01761  -0.02476  -0.04242   2.26974
   D40        0.15381  -0.00005  -0.01695  -0.02527  -0.04222   0.11159
   D41       -1.85556  -0.00009  -0.01854  -0.02075  -0.03933  -1.89489
   D42        3.02970  -0.00009  -0.01999  -0.02714  -0.04712   2.98257
   D43        0.87903  -0.00009  -0.01894  -0.02761  -0.04655   0.83249
   D44       -1.09443  -0.00012  -0.01969  -0.02510  -0.04477  -1.13920
   D45        0.28690   0.00003  -0.00051  -0.02295  -0.02346   0.26343
   D46       -1.86376   0.00004   0.00054  -0.02342  -0.02288  -1.88665
   D47        2.44596   0.00000  -0.00021  -0.02091  -0.02110   2.42485
   D48        2.81006   0.00015  -0.00058   0.02570   0.02509   2.83515
   D49       -0.20363  -0.00004   0.00238   0.01702   0.01939  -0.18424
   D50       -0.81279   0.00000   0.00376  -0.01306  -0.00929  -0.82208
   D51       -3.01298   0.00001   0.00262  -0.01092  -0.00829  -3.02127
   D52        1.26603   0.00001   0.00369  -0.01428  -0.01058   1.25546
   D53        2.35507   0.00000   0.00445  -0.01362  -0.00915   2.34592
   D54        0.15488   0.00001   0.00331  -0.01148  -0.00816   0.14673
   D55       -1.84929   0.00000   0.00438  -0.01484  -0.01044  -1.85973
   D56       -3.10406  -0.00001  -0.00022  -0.00063  -0.00084  -3.10491
   D57        0.01127   0.00000  -0.00091  -0.00005  -0.00097   0.01029
   D58        0.07927   0.00003  -0.00392  -0.00741  -0.01134   0.06793
   D59       -3.03389   0.00003  -0.00318  -0.00801  -0.01117  -3.04506
   D60       -1.08699  -0.00001   0.00002  -0.00110  -0.00107  -1.08806
   D61        3.10326  -0.00001   0.00002  -0.00110  -0.00106   3.10220
   D62        1.01680  -0.00001   0.00003  -0.00111  -0.00106   1.01574
   D63        1.05122   0.00002   0.00141  -0.00183  -0.00044   1.05078
   D64       -1.04172   0.00002   0.00141  -0.00182  -0.00043  -1.04215
   D65       -3.12817   0.00002   0.00142  -0.00184  -0.00044  -3.12861
   D66       -3.12048   0.00000   0.00065  -0.00092  -0.00026  -3.12074
   D67        1.06977  -0.00001   0.00065  -0.00091  -0.00026   1.06951
   D68       -1.01668   0.00000   0.00066  -0.00092  -0.00026  -1.01694
   D69       -0.31255  -0.00005  -0.00126   0.02445   0.02322  -0.28933
   D70        1.79241  -0.00001  -0.00369   0.02300   0.01932   1.81173
   D71       -2.43086  -0.00002  -0.00442   0.02344   0.01905  -2.41181
   D72       -2.50550  -0.00003  -0.00286   0.02691   0.02406  -2.48143
   D73       -0.40054   0.00000  -0.00529   0.02546   0.02016  -0.38037
   D74        1.65938  -0.00001  -0.00602   0.02589   0.01989   1.67926
   D75        1.65407  -0.00003  -0.00251   0.02745   0.02495   1.67901
   D76       -2.52416   0.00001  -0.00495   0.02600   0.02105  -2.50311
   D77       -0.46424   0.00000  -0.00568   0.02644   0.02077  -0.44347
         Item               Value     Threshold  Converged?
 Maximum Force            0.000379     0.000450     YES
 RMS     Force            0.000064     0.000300     YES
 Maximum Displacement     0.087235     0.001800     NO 
 RMS     Displacement     0.025600     0.001200     NO 
 Predicted change in Energy=-1.507503D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 13:25:38 2021, MaxMem=  4294967296 cpu:        46.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.065771   -0.750292    0.989337
      2          6           0        2.696986   -0.206758   -0.288848
      3          6           0        3.887480   -1.012571   -0.796835
      4          1           0        4.242016   -0.588960   -1.730786
      5          1           0        3.627135   -2.053902   -0.968580
      6          1           0        4.729810   -0.976824   -0.110650
      7          7           0        1.624810   -0.071136   -1.289267
      8          1           0        3.011513    0.807119   -0.042848
      9          1           0        1.468664   -0.948832   -1.767995
     10          1           0        1.899280    0.611068   -1.982488
     11          8           0        2.848248   -1.224087    1.927651
     12          1           0        3.777998   -1.215373    1.700135
     13          8           0        0.869872   -0.720276    1.164505
     14         29           0       -0.071532    0.603114   -0.379697
     15         17           0        0.663834    2.686400   -0.282236
     16          6           0       -2.307049   -1.093966   -0.474582
     17          6           0       -2.737971   -0.154375    0.630299
     18          6           0       -4.197276    0.269265    0.514472
     19          1           0       -4.372889    0.819225   -0.406765
     20          1           0       -4.456608    0.907218    1.352750
     21          1           0       -4.850898   -0.594633    0.526622
     22          7           0       -1.795584    0.974152    0.637445
     23          1           0       -2.598568   -0.719818    1.550444
     24          1           0       -2.202975    1.801061    0.220372
     25          1           0       -1.541276    1.238305    1.578642
     26          8           0       -3.131414   -2.075764   -0.696938
     27          1           0       -2.797406   -2.661445   -1.384182
     28          8           0       -1.259877   -0.959184   -1.086561
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525653   0.000000
     3  C    2.564727   1.524685   0.000000
     4  H    3.487283   2.147646   1.085084   0.000000
     5  H    2.823242   2.176960   1.087035   1.762128   0.000000
     6  H    2.891088   2.181084   1.087036   1.735864   1.764095
     7  N    2.418209   1.472683   2.499694   2.704228   2.836108
     8  H    2.094125   1.089674   2.155710   2.512431   3.069432
     9  H    2.828221   2.060904   2.607276   2.796851   2.553281
    10  H    3.273036   2.042937   2.827528   2.644207   3.334000
    11  O    1.310414   2.443503   2.923622   3.966124   3.111818
    12  H    1.911349   2.478295   2.507584   3.518371   2.801416
    13  O    1.209032   2.390456   3.610851   4.446494   3.732440
    14  Cu   2.876460   2.885973   4.296303   4.674739   4.592021
    15  Cl   3.923413   3.536115   4.933467   5.062575   5.632289
    16  C    4.624146   5.085470   6.203440   6.687551   6.031588
    17  C    4.853861   5.512380   6.831532   7.381315   6.832218
    18  C    6.363234   6.957210   8.290109   8.774930   8.295659
    19  H    6.772653   7.144906   8.470026   8.829078   8.518854
    20  H    6.739498   7.423590   8.827803   9.349481   8.916485
    21  H    6.933877   7.601710   8.847908   9.368939   8.731675
    22  N    4.243535   4.736639   6.188816   6.671166   6.415162
    23  H    4.698067   5.629309   6.903930   7.587964   6.847236
    24  H    5.032186   5.319799   6.785638   7.145427   7.089748
    25  H    4.160839   4.851658   6.338827   6.909246   6.636222
    26  O    5.622378   6.134327   7.099665   7.592556   6.764041
    27  H    5.739041   6.116665   6.910244   7.346346   6.466573
    28  O    3.925929   4.106002   5.155781   5.551839   5.009512
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.442446   0.000000
     8  H    2.477820   2.061029   0.000000
     9  H    3.658230   1.011885   2.905147   0.000000
    10  H    3.746608   1.010589   2.244483   1.632398   0.000000
    11  O    2.784975   3.629691   2.834664   3.954342   4.422388
    12  H    2.059562   3.857723   2.777762   4.175164   4.519644
    13  O    4.073199   2.648077   2.894350   3.001724   3.568714
    14  Cu   5.061766   2.039487   3.108095   2.590002   2.540296
    15  Cl   5.475473   3.088946   3.016720   4.008758   2.953674
    16  C    7.047237   4.143599   5.664594   3.993744   4.782691
    17  C    7.549383   4.767129   5.868064   4.907011   5.377422
    18  C    9.035285   6.104591   7.250278   6.228667   6.596941
    19  H    9.282920   6.127311   7.393374   6.253216   6.470420
    20  H    9.491123   6.702318   7.598062   6.949303   7.183928
    21  H    9.609482   6.745835   8.006667   6.732577   7.301661
    22  N    6.851767   4.062504   4.857868   4.487686   4.543996
    23  H    7.518671   5.130465   6.028526   5.254223   5.872266
    24  H    7.475943   4.520627   5.314893   4.999645   4.805952
    25  H    6.861998   4.468068   4.852117   5.004326   4.991242
    26  O    7.959287   5.195291   6.817214   4.855704   5.846331
    27  H    7.817852   5.125886   6.897366   4.612994   5.755534
    28  O    6.068695   3.025084   4.738558   2.812365   3.639869
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957222   0.000000
    13  O    2.179492   2.998202   0.000000
    14  Cu   4.145797   4.738299   2.241018   0.000000
    15  Cl   4.994714   5.371373   3.706879   2.211411   0.000000
    16  C    5.689002   6.463121   3.594312   2.808313   4.811893
    17  C    5.833802   6.687909   3.690820   2.950217   4.524931
    18  C    7.339385   8.198471   5.203626   4.234708   5.487046
    19  H    7.859353   8.661153   5.685551   4.306867   5.373120
    20  H    7.631113   8.510864   5.572752   4.724695   5.661942
    21  H    7.850856   8.730424   5.757594   5.009826   6.467743
    22  N    5.297363   6.081787   3.202114   2.035829   3.134700
    23  H    5.483099   6.397544   3.489846   3.444053   5.060069
    24  H    6.130348   6.860073   4.085452   2.517580   3.042208
    25  H    5.045106   5.859178   3.133877   2.529566   3.228367
    26  O    6.585604   7.363845   4.616558   4.079204   6.103613
    27  H    6.701316   7.405408   4.869586   4.369980   6.464821
    28  O    5.102189   5.762941   3.108087   2.086287   4.199748
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513039   0.000000
    18  C    2.531716   1.523961   0.000000
    19  H    2.816486   2.167107   1.087186   0.000000
    20  H    3.458971   2.145373   1.084872   1.763701   0.000000
    21  H    2.779013   2.160795   1.083369   1.760312   1.758837
    22  N    2.403188   1.470278   2.506015   2.785117   2.756300
    23  H    2.079832   1.088956   2.146483   3.057374   2.477628
    24  H    2.979090   2.068331   2.531824   2.462891   2.675835
    25  H    3.200254   2.066638   3.020899   3.483604   2.942755
    26  O    1.301133   2.368140   2.846530   3.163293   3.854288
    27  H    1.877448   3.216685   3.762124   3.943673   4.793652
    28  O    1.220350   2.404181   3.563805   3.649069   4.433146
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.436323   0.000000
    23  H    2.477271   2.085158   0.000000
    24  H    3.583942   1.011779   2.877571   0.000000
    25  H    3.926831   1.010099   2.225512   1.612277   0.000000
    26  O    2.578270   3.587061   2.678291   4.090627   4.323176
    27  H    3.484209   4.278807   3.524412   4.779320   5.056108
    28  O    3.953567   2.645178   2.967016   3.196320   3.465753
                   26         27         28
    26  O    0.000000
    27  H    0.962750   0.000000
    28  O    2.213867   2.313065   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.39D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.081425   -0.882109    0.965919
      2          6           0        2.700786   -0.253576   -0.278651
      3          6           0        3.884153   -1.024735   -0.852776
      4          1           0        4.230094   -0.538906   -1.759254
      5          1           0        3.619654   -2.051487   -1.092503
      6          1           0        4.733539   -1.037286   -0.174520
      7          7           0        1.618747   -0.048227   -1.256311
      8          1           0        3.020159    0.740627    0.032717
      9          1           0        1.455681   -0.890930   -1.792196
     10          1           0        1.887689    0.679280   -1.904149
     11          8           0        2.872362   -1.420133    1.861539
     12          1           0        3.799753   -1.397401    1.625524
     13          8           0        0.887453   -0.862199    1.155114
     14         29           0       -0.066635    0.565067   -0.285299
     15         17           0        0.674509    2.635647   -0.053471
     16          6           0       -2.306928   -1.117970   -0.472643
     17          6           0       -2.724348   -0.255330    0.698212
     18          6           0       -4.183776    0.177580    0.626708
     19          1           0       -4.367532    0.789448   -0.252965
     20          1           0       -4.433041    0.757217    1.509225
     21          1           0       -4.839238   -0.684077    0.586628
     22          7           0       -1.779327    0.868555    0.772616
     23          1           0       -2.576847   -0.882511    1.576114
     24          1           0       -2.189049    1.722671    0.417212
     25          1           0       -1.514792    1.067409    1.726962
     26          8           0       -3.135795   -2.080963   -0.752948
     27          1           0       -2.810192   -2.618883   -1.481997
     28          8           0       -1.265762   -0.943398   -1.084813
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7648856      0.3426219      0.2905442
 Leave Link  202 at Sun Jul 25 13:25:39 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1573.6258959972 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sun Jul 25 13:25:39 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.92D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Jul 25 13:25:39 2021, MaxMem=  4294967296 cpu:        12.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 13:25:40 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-28106.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.002574   -0.001547   -0.001794 Ang=   0.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05464252345    
 Leave Link  401 at Sun Jul 25 13:25:43 2021, MaxMem=  4294967296 cpu:        51.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.49996090025    
 DIIS: error= 2.91D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49996090025     IErMin= 1 ErrMin= 2.91D-03
 ErrMax= 2.91D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 GapD=    0.448 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.63D-03 MaxDP=2.11D-01              OVMax= 7.14D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.29D-03    CP:  9.89D-01
 E= -2747.50152972091     Delta-E=       -0.001568820668 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.50152972091     IErMin= 2 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
 Coeff-Com: -0.406D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.405D-01 0.104D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.61D-04 MaxDP=4.18D-02 DE=-1.57D-03 OVMax= 1.57D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.00D-04    CP:  9.87D-01  1.05D+00
 E= -2747.50158602336     Delta-E=       -0.000056302441 Rises=F Damp=F
 DIIS: error= 8.54D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.50158602336     IErMin= 3 ErrMin= 8.54D-05
 ErrMax= 8.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-05 BMatP= 1.18D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-01 0.251D+00 0.765D+00
 Coeff:     -0.163D-01 0.251D+00 0.765D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=9.72D-05 MaxDP=1.29D-02 DE=-5.63D-05 OVMax= 5.90D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.49D-05    CP:  9.87D-01  1.05D+00  8.35D-01
 E= -2747.50158983395     Delta-E=       -0.000003810598 Rises=F Damp=F
 DIIS: error= 8.93D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.50158983395     IErMin= 3 ErrMin= 8.54D-05
 ErrMax= 8.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.560D-03-0.918D-01 0.484D+00 0.608D+00
 Coeff:     -0.560D-03-0.918D-01 0.484D+00 0.608D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.58D-02 DE=-3.81D-06 OVMax= 5.09D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.89D-05    CP:  9.86D-01  1.06D+00  1.10D+00  4.94D-01
 E= -2747.50159308549     Delta-E=       -0.000003251541 Rises=F Damp=F
 DIIS: error= 2.50D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.50159308549     IErMin= 5 ErrMin= 2.50D-05
 ErrMax= 2.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 2.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.583D-03-0.613D-01 0.203D+00 0.316D+00 0.542D+00
 Coeff:      0.583D-03-0.613D-01 0.203D+00 0.316D+00 0.542D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.91D-05 MaxDP=4.70D-03 DE=-3.25D-06 OVMax= 2.82D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  9.86D-01  1.06D+00  1.06D+00  6.34D-01  7.58D-01
 E= -2747.50159365519     Delta-E=       -0.000000569695 Rises=F Damp=F
 DIIS: error= 1.88D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.50159365519     IErMin= 6 ErrMin= 1.88D-05
 ErrMax= 1.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-07 BMatP= 1.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-03 0.808D-02-0.740D-01-0.762D-01 0.861D-01 0.106D+01
 Coeff:      0.261D-03 0.808D-02-0.740D-01-0.762D-01 0.861D-01 0.106D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.85D-05 MaxDP=2.17D-03 DE=-5.70D-07 OVMax= 5.34D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.86D-06    CP:  9.86D-01  1.06D+00  1.05D+00  6.29D-01  9.00D-01
                    CP:  1.97D+00
 E= -2747.50159434704     Delta-E=       -0.000000691849 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.50159434704     IErMin= 7 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 3.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-03 0.365D-01-0.131D+00-0.193D+00-0.277D+00 0.273D+00
 Coeff-Com:  0.129D+01
 Coeff:     -0.258D-03 0.365D-01-0.131D+00-0.193D+00-0.277D+00 0.273D+00
 Coeff:      0.129D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.14D-05 MaxDP=3.54D-03 DE=-6.92D-07 OVMax= 7.86D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.64D-06    CP:  9.86D-01  1.06D+00  1.01D+00  5.96D-01  1.16D+00
                    CP:  3.00D+00  2.30D+00
 E= -2747.50159517794     Delta-E=       -0.000000830902 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.50159517794     IErMin= 8 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 2.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-03 0.136D-01-0.952D-02-0.410D-01-0.222D+00-0.714D+00
 Coeff-Com:  0.682D+00 0.129D+01
 Coeff:     -0.363D-03 0.136D-01-0.952D-02-0.410D-01-0.222D+00-0.714D+00
 Coeff:      0.682D+00 0.129D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=4.24D-05 MaxDP=4.88D-03 DE=-8.31D-07 OVMax= 1.02D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.54D-05    CP:  9.86D-01  1.06D+00  9.45D-01  5.27D-01  1.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.50159597142     Delta-E=       -0.000000793483 Rises=F Damp=F
 DIIS: error= 8.64D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.50159597142     IErMin= 9 ErrMin= 8.64D-06
 ErrMax= 8.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-08 BMatP= 1.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.368D-04-0.268D-01 0.115D+00 0.155D+00 0.140D+00-0.661D+00
 Coeff-Com: -0.874D+00 0.676D+00 0.148D+01
 Coeff:      0.368D-04-0.268D-01 0.115D+00 0.155D+00 0.140D+00-0.661D+00
 Coeff:     -0.874D+00 0.676D+00 0.148D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=5.42D-05 MaxDP=6.22D-03 DE=-7.93D-07 OVMax= 1.34D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.26D-05    CP:  9.85D-01  1.07D+00  8.63D-01  4.34D-01  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00
 E= -2747.50159650235     Delta-E=       -0.000000530927 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.50159650235     IErMin=10 ErrMin= 2.33D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 8.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03-0.124D-01 0.405D-01 0.572D-01 0.107D+00-0.704D-01
 Coeff-Com: -0.443D+00-0.850D-01 0.518D+00 0.888D+00
 Coeff:      0.101D-03-0.124D-01 0.405D-01 0.572D-01 0.107D+00-0.704D-01
 Coeff:     -0.443D+00-0.850D-01 0.518D+00 0.888D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=2.37D-03 DE=-5.31D-07 OVMax= 3.58D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.52D-06    CP:  9.85D-01  1.07D+00  8.45D-01  3.90D-01  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
 E= -2747.50159654645     Delta-E=       -0.000000044102 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.50159654645     IErMin=11 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-09 BMatP= 1.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-04 0.389D-03-0.544D-02-0.847D-02 0.152D-01 0.815D-01
 Coeff-Com:  0.633D-02-0.147D+00-0.737D-01 0.282D+00 0.849D+00
 Coeff:      0.274D-04 0.389D-03-0.544D-02-0.847D-02 0.152D-01 0.815D-01
 Coeff:      0.633D-02-0.147D+00-0.737D-01 0.282D+00 0.849D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=5.23D-06 MaxDP=7.88D-04 DE=-4.41D-08 OVMax= 6.83D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.13D-07    CP:  9.85D-01  1.07D+00  8.42D-01  3.75D-01  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.48D+00
 E= -2747.50159655209     Delta-E=       -0.000000005633 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.50159655209     IErMin=12 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 3.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-04 0.350D-02-0.121D-01-0.185D-01-0.228D-01 0.363D-01
 Coeff-Com:  0.126D+00-0.189D-01-0.157D+00-0.174D+00 0.231D+00 0.101D+01
 Coeff:     -0.207D-04 0.350D-02-0.121D-01-0.185D-01-0.228D-01 0.363D-01
 Coeff:      0.126D+00-0.189D-01-0.157D+00-0.174D+00 0.231D+00 0.101D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.37D-06 MaxDP=4.21D-04 DE=-5.63D-09 OVMax= 3.56D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.14D-07    CP:  9.85D-01  1.07D+00  8.42D-01  3.68D-01  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.75D+00  1.56D+00
 E= -2747.50159655518     Delta-E=       -0.000000003098 Rises=F Damp=F
 DIIS: error= 9.43D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.50159655518     IErMin=13 ErrMin= 9.43D-07
 ErrMax= 9.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-10 BMatP= 1.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.571D-05-0.122D-02 0.624D-02 0.865D-02 0.158D-02-0.499D-01
 Coeff-Com: -0.379D-01 0.684D-01 0.819D-01-0.730D-01-0.437D+00-0.282D+00
 Coeff-Com:  0.171D+01
 Coeff:     -0.571D-05-0.122D-02 0.624D-02 0.865D-02 0.158D-02-0.499D-01
 Coeff:     -0.379D-01 0.684D-01 0.819D-01-0.730D-01-0.437D+00-0.282D+00
 Coeff:      0.171D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.53D-06 MaxDP=3.98D-04 DE=-3.10D-09 OVMax= 4.53D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.03D-07    CP:  9.85D-01  1.07D+00  8.42D-01  3.61D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.96D+00  2.04D+00  1.66D+00
 E= -2747.50159655847     Delta-E=       -0.000000003289 Rises=F Damp=F
 DIIS: error= 6.83D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.50159655847     IErMin=14 ErrMin= 6.83D-07
 ErrMax= 6.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-10 BMatP= 9.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-04-0.335D-02 0.125D-01 0.192D-01 0.167D-01-0.514D-01
 Coeff-Com: -0.119D+00 0.508D-01 0.166D+00 0.101D+00-0.412D+00-0.925D+00
 Coeff-Com:  0.921D+00 0.122D+01
 Coeff:      0.132D-04-0.335D-02 0.125D-01 0.192D-01 0.167D-01-0.514D-01
 Coeff:     -0.119D+00 0.508D-01 0.166D+00 0.101D+00-0.412D+00-0.925D+00
 Coeff:      0.921D+00 0.122D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.03D-06 MaxDP=2.76D-04 DE=-3.29D-09 OVMax= 5.40D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.75D-07    CP:  9.85D-01  1.07D+00  8.41D-01  3.55D-01  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  2.13D+00  2.48D+00  2.13D+00  2.21D+00
 E= -2747.50159656104     Delta-E=       -0.000000002567 Rises=F Damp=F
 DIIS: error= 3.89D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.50159656104     IErMin=15 ErrMin= 3.89D-07
 ErrMax= 3.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 6.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.918D-05-0.717D-03 0.137D-02 0.377D-02 0.407D-02 0.135D-01
 Coeff-Com: -0.315D-01-0.209D-01 0.203D-01 0.961D-01 0.886D-01-0.261D+00
 Coeff-Com: -0.679D+00 0.606D+00 0.116D+01
 Coeff:      0.918D-05-0.717D-03 0.137D-02 0.377D-02 0.407D-02 0.135D-01
 Coeff:     -0.315D-01-0.209D-01 0.203D-01 0.961D-01 0.886D-01-0.261D+00
 Coeff:     -0.679D+00 0.606D+00 0.116D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=1.80D-04 DE=-2.57D-09 OVMax= 4.56D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.24D-07    CP:  9.85D-01  1.07D+00  8.41D-01  3.52D-01  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  2.25D+00  2.83D+00  2.27D+00  3.00D+00  2.17D+00
 E= -2747.50159656200     Delta-E=       -0.000000000959 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.50159656200     IErMin=16 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-11 BMatP= 2.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-05 0.115D-02-0.498D-02-0.643D-02-0.636D-02 0.305D-01
 Coeff-Com:  0.376D-01-0.326D-01-0.643D-01 0.279D-02 0.225D+00 0.278D+00
 Coeff-Com: -0.709D+00-0.277D+00 0.533D+00 0.993D+00
 Coeff:     -0.156D-05 0.115D-02-0.498D-02-0.643D-02-0.636D-02 0.305D-01
 Coeff:      0.376D-01-0.326D-01-0.643D-01 0.279D-02 0.225D+00 0.278D+00
 Coeff:     -0.709D+00-0.277D+00 0.533D+00 0.993D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=8.68D-07 MaxDP=1.16D-04 DE=-9.59D-10 OVMax= 2.41D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  9.85D-01  1.07D+00  8.40D-01  3.50D-01  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  2.32D+00  2.96D+00  2.30D+00  3.00D+00  2.86D+00
                    CP:  2.19D+00
 E= -2747.50159656219     Delta-E=       -0.000000000195 Rises=F Damp=F
 DIIS: error= 5.97D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.50159656219     IErMin=17 ErrMin= 5.97D-08
 ErrMax= 5.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 8.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-05 0.378D-03-0.137D-02-0.189D-02-0.268D-02 0.504D-02
 Coeff-Com:  0.135D-01-0.334D-02-0.183D-01-0.148D-01 0.370D-01 0.102D+00
 Coeff-Com: -0.421D-01-0.166D+00-0.632D-01 0.207D+00 0.950D+00
 Coeff:     -0.182D-05 0.378D-03-0.137D-02-0.189D-02-0.268D-02 0.504D-02
 Coeff:      0.135D-01-0.334D-02-0.183D-01-0.148D-01 0.370D-01 0.102D+00
 Coeff:     -0.421D-01-0.166D+00-0.632D-01 0.207D+00 0.950D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=2.36D-05 DE=-1.95D-10 OVMax= 4.50D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.31D-08    CP:  9.85D-01  1.07D+00  8.40D-01  3.50D-01  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  2.34D+00  3.00D+00  2.26D+00  3.00D+00  3.00D+00
                    CP:  2.47D+00  1.26D+00
 E= -2747.50159656243     Delta-E=       -0.000000000243 Rises=F Damp=F
 DIIS: error= 4.92D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.50159656243     IErMin=18 ErrMin= 4.92D-08
 ErrMax= 4.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 1.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-07-0.148D-03 0.659D-03 0.956D-03 0.358D-03-0.449D-02
 Coeff-Com: -0.478D-02 0.592D-02 0.841D-02-0.313D-02-0.361D-01-0.328D-01
 Coeff-Com:  0.128D+00 0.196D-01-0.113D+00-0.149D+00 0.161D+00 0.102D+01
 Coeff:     -0.384D-07-0.148D-03 0.659D-03 0.956D-03 0.358D-03-0.449D-02
 Coeff:     -0.478D-02 0.592D-02 0.841D-02-0.313D-02-0.361D-01-0.328D-01
 Coeff:      0.128D+00 0.196D-01-0.113D+00-0.149D+00 0.161D+00 0.102D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=9.68D-08 MaxDP=1.57D-05 DE=-2.43D-10 OVMax= 1.79D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.81D-08    CP:  9.85D-01  1.07D+00  8.40D-01  3.50D-01  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  2.35D+00  3.00D+00  2.25D+00  3.00D+00  3.00D+00
                    CP:  2.52D+00  1.33D+00  1.75D+00
 E= -2747.50159656241     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 4.07D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.50159656243     IErMin=19 ErrMin= 4.07D-08
 ErrMax= 4.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 3.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.559D-06-0.161D-03 0.615D-03 0.891D-03 0.850D-03-0.277D-02
 Coeff-Com: -0.562D-02 0.284D-02 0.805D-02 0.358D-02-0.225D-01-0.407D-01
 Coeff-Com:  0.509D-01 0.555D-01-0.138D-01-0.103D+00-0.236D+00 0.263D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.559D-06-0.161D-03 0.615D-03 0.891D-03 0.850D-03-0.277D-02
 Coeff:     -0.562D-02 0.284D-02 0.805D-02 0.358D-02-0.225D-01-0.407D-01
 Coeff:      0.509D-01 0.555D-01-0.138D-01-0.103D+00-0.236D+00 0.263D+00
 Coeff:      0.104D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=5.10D-08 MaxDP=7.37D-06 DE= 2.64D-11 OVMax= 1.30D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  9.85D-01  1.07D+00  8.40D-01  3.50D-01  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  2.35D+00  3.00D+00  2.26D+00  3.00D+00  3.00D+00
                    CP:  2.52D+00  1.35D+00  2.14D+00  1.52D+00
 E= -2747.50159656225     Delta-E=        0.000000000155 Rises=F Damp=F
 DIIS: error= 3.46D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.50159656243     IErMin=20 ErrMin= 3.46D-08
 ErrMax= 3.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 1.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-07 0.993D-04-0.424D-03-0.630D-03-0.257D-03 0.279D-02
 Coeff-Com:  0.324D-02-0.366D-02-0.550D-02 0.134D-02 0.222D-01 0.226D-01
 Coeff-Com: -0.759D-01-0.173D-01 0.653D-01 0.928D-01-0.586D-01-0.617D+00
 Coeff-Com: -0.795D-01 0.165D+01
 Coeff:     -0.306D-07 0.993D-04-0.424D-03-0.630D-03-0.257D-03 0.279D-02
 Coeff:      0.324D-02-0.366D-02-0.550D-02 0.134D-02 0.222D-01 0.226D-01
 Coeff:     -0.759D-01-0.173D-01 0.653D-01 0.928D-01-0.586D-01-0.617D+00
 Coeff:     -0.795D-01 0.165D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.79D-08 MaxDP=5.74D-06 DE= 1.55D-10 OVMax= 1.81D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.50159656261     Delta-E=       -0.000000000355 Rises=F Damp=F
 DIIS: error= 2.52D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50159656261     IErMin=20 ErrMin= 2.52D-08
 ErrMax= 2.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-13 BMatP= 1.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-03-0.493D-03-0.752D-03-0.513D-03 0.238D-02 0.443D-02
 Coeff-Com: -0.282D-02-0.642D-02-0.188D-02 0.200D-01 0.321D-01-0.518D-01
 Coeff-Com: -0.390D-01 0.236D-01 0.855D-01 0.147D+00-0.302D+00-0.773D+00
 Coeff-Com:  0.323D+00 0.154D+01
 Coeff:      0.125D-03-0.493D-03-0.752D-03-0.513D-03 0.238D-02 0.443D-02
 Coeff:     -0.282D-02-0.642D-02-0.188D-02 0.200D-01 0.321D-01-0.518D-01
 Coeff:     -0.390D-01 0.236D-01 0.855D-01 0.147D+00-0.302D+00-0.773D+00
 Coeff:      0.323D+00 0.154D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=8.39D-08 MaxDP=1.11D-05 DE=-3.55D-10 OVMax= 2.16D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.69D-08    CP:  1.00D+00
 E= -2747.50159656256     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 1.40D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.50159656261     IErMin=20 ErrMin= 1.40D-08
 ErrMax= 1.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-13 BMatP= 6.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-04 0.986D-05-0.495D-04-0.766D-03 0.148D-03 0.105D-02
 Coeff-Com:  0.581D-03-0.205D-02-0.558D-02-0.351D-03 0.261D-01-0.268D-02
 Coeff-Com: -0.330D-01-0.302D-01 0.867D-01 0.326D+00-0.179D+00-0.104D+01
 Coeff-Com:  0.410D+00 0.145D+01
 Coeff:      0.303D-04 0.986D-05-0.495D-04-0.766D-03 0.148D-03 0.105D-02
 Coeff:      0.581D-03-0.205D-02-0.558D-02-0.351D-03 0.261D-01-0.268D-02
 Coeff:     -0.330D-01-0.302D-01 0.867D-01 0.326D+00-0.179D+00-0.104D+01
 Coeff:      0.410D+00 0.145D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=8.68D-08 MaxDP=1.14D-05 DE= 4.64D-11 OVMax= 1.97D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.10D-08    CP:  1.00D+00  2.17D+00
 E= -2747.50159656256     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 3.53D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.50159656261     IErMin=20 ErrMin= 3.53D-09
 ErrMax= 3.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-14 BMatP= 2.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-06-0.159D-04-0.109D-03 0.757D-05 0.190D-03 0.143D-03
 Coeff-Com: -0.315D-03-0.146D-02-0.109D-02 0.556D-02 0.228D-02-0.586D-02
 Coeff-Com: -0.114D-01-0.434D-02 0.914D-01 0.908D-01-0.231D+00-0.217D+00
 Coeff-Com:  0.280D+00 0.100D+01
 Coeff:      0.237D-06-0.159D-04-0.109D-03 0.757D-05 0.190D-03 0.143D-03
 Coeff:     -0.315D-03-0.146D-02-0.109D-02 0.556D-02 0.228D-02-0.586D-02
 Coeff:     -0.114D-01-0.434D-02 0.914D-01 0.908D-01-0.231D+00-0.217D+00
 Coeff:      0.280D+00 0.100D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.10D-08 MaxDP=2.40D-06 DE=-1.82D-12 OVMax= 5.01D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.61D-09    CP:  1.00D+00  2.48D+00  1.40D+00
 E= -2747.50159656255     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 1.83D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.50159656261     IErMin=20 ErrMin= 1.83D-09
 ErrMax= 1.83D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 3.68D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-05 0.390D-04-0.658D-05-0.674D-04-0.264D-04 0.186D-03
 Coeff-Com:  0.332D-03-0.309D-03-0.194D-02 0.124D-02 0.303D-02 0.347D-03
 Coeff-Com: -0.172D-01-0.274D-01 0.636D-01 0.112D+00-0.150D+00-0.174D+00
 Coeff-Com:  0.366D+00 0.825D+00
 Coeff:      0.116D-05 0.390D-04-0.658D-05-0.674D-04-0.264D-04 0.186D-03
 Coeff:      0.332D-03-0.309D-03-0.194D-02 0.124D-02 0.303D-02 0.347D-03
 Coeff:     -0.172D-01-0.274D-01 0.636D-01 0.112D+00-0.150D+00-0.174D+00
 Coeff:      0.366D+00 0.825D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=7.42D-09 MaxDP=1.12D-06 DE= 1.00D-11 OVMax= 1.14D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.95D-09    CP:  1.00D+00  2.55D+00  1.45D+00  1.21D+00
 E= -2747.50159656264     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.04D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50159656264     IErMin=20 ErrMin= 1.04D-09
 ErrMax= 1.04D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-15 BMatP= 1.04D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.17D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.27D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.27D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.32D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.36D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.522D-04-0.109D-03-0.700D-03-0.715D-05 0.138D-02 0.179D-02
 Coeff-Com: -0.127D-02-0.155D-01 0.985D-03 0.569D-01 0.225D-02-0.944D-01
 Coeff-Com: -0.127D+00 0.167D+00 0.101D+01
 Coeff:      0.522D-04-0.109D-03-0.700D-03-0.715D-05 0.138D-02 0.179D-02
 Coeff:     -0.127D-02-0.155D-01 0.985D-03 0.569D-01 0.225D-02-0.944D-01
 Coeff:     -0.127D+00 0.167D+00 0.101D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.43D-09 MaxDP=3.84D-07 DE=-8.19D-11 OVMax= 3.97D-08

 SCF Done:  E(UBHandHLYP) =  -2747.50159656     A.U. after   25 cycles
            NFock= 25  Conv=0.34D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739256918477D+03 PE=-9.655424940729D+03 EE= 2.595040529692D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sun Jul 25 13:29:11 2021, MaxMem=  4294967296 cpu:      3301.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14281592D+03


 **** Warning!!: The largest beta MO coefficient is  0.14723034D+03

 Leave Link  801 at Sun Jul 25 13:29:11 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Jul 25 13:29:13 2021, MaxMem=  4294967296 cpu:        24.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 13:29:13 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 13:33:30 2021, MaxMem=  4294967296 cpu:      4085.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 3.03D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D+01 4.53D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.32D-01 1.87D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.50D-03 6.65D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.13D-05 7.17D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.25D-07 4.86D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.95D-09 4.31D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-11 6.10D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-13 4.37D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-15 3.10D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.43D-16 2.17D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.34 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 13:50:59 2021, MaxMem=  4294967296 cpu:     16732.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sun Jul 25 13:51:00 2021, MaxMem=  4294967296 cpu:        10.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 13:51:00 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 13:54:35 2021, MaxMem=  4294967296 cpu:      3422.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.19428619D-01-2.17462198D+00-8.34732766D-01
 Polarizability= 1.47862838D+02 1.89415660D+00 1.18635965D+02
                -5.56312245D+00 2.51366458D+00 1.03514844D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000004495    0.000004250    0.000004031
      2        6           0.000007684   -0.000007138    0.000002167
      3        6          -0.000001797   -0.000001929    0.000001207
      4        1           0.000000435   -0.000000122   -0.000000251
      5        1          -0.000000298   -0.000000193   -0.000000321
      6        1          -0.000000440   -0.000000063   -0.000000173
      7        7          -0.000003189    0.000008601    0.000002713
      8        1           0.000003242   -0.000003416    0.000002072
      9        1           0.000000148    0.000004364   -0.000005950
     10        1          -0.000004865   -0.000004317   -0.000005259
     11        8          -0.000001936   -0.000000841   -0.000001227
     12        1           0.000000917   -0.000000003   -0.000000085
     13        8           0.000003476    0.000002196    0.000005643
     14       29           0.000023397   -0.000017133    0.000030233
     15       17          -0.000003985    0.000025534   -0.000012771
     16        6           0.000029495    0.000007053   -0.000012576
     17        6          -0.000003675   -0.000011003   -0.000008187
     18        6           0.000004324    0.000004451   -0.000009170
     19        1          -0.000001050    0.000000294    0.000001075
     20        1          -0.000000323   -0.000000414    0.000000771
     21        1           0.000001376   -0.000001466    0.000000906
     22        7           0.000010307    0.000029433    0.000019445
     23        1           0.000002520    0.000002131    0.000000384
     24        1          -0.000013945   -0.000004498   -0.000010578
     25        1           0.000003313   -0.000010177    0.000009258
     26        8          -0.000001871    0.000000638    0.000000310
     27        1           0.000000545    0.000001853    0.000000238
     28        8          -0.000058298   -0.000028086   -0.000013904
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000058298 RMS     0.000011312
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 13:54:35 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000037901 RMS     0.000007208
 Search for a local minimum.
 Step number   4 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .72079D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.54D-05 DEPred=-1.51D-05 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 1.71D-01 DXNew= 1.4270D+00 5.1346D-01
 Trust test= 1.02D+00 RLast= 1.71D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  1  0
     Eigenvalues ---    0.00026   0.00164   0.00216   0.00270   0.00288
     Eigenvalues ---    0.00297   0.00601   0.01038   0.01171   0.01307
     Eigenvalues ---    0.02172   0.02503   0.02753   0.02923   0.03404
     Eigenvalues ---    0.03523   0.03689   0.03850   0.04013   0.04223
     Eigenvalues ---    0.04615   0.04760   0.04792   0.04813   0.04845
     Eigenvalues ---    0.04885   0.04992   0.05549   0.05752   0.05843
     Eigenvalues ---    0.06210   0.06628   0.07310   0.07752   0.09025
     Eigenvalues ---    0.10119   0.12652   0.13034   0.13198   0.13315
     Eigenvalues ---    0.13536   0.14075   0.15470   0.15940   0.16096
     Eigenvalues ---    0.16546   0.17810   0.18501   0.20275   0.21055
     Eigenvalues ---    0.24528   0.25308   0.26470   0.29937   0.30334
     Eigenvalues ---    0.31414   0.33777   0.34145   0.35748   0.35820
     Eigenvalues ---    0.35904   0.35997   0.36001   0.36292   0.36563
     Eigenvalues ---    0.36747   0.37229   0.47047   0.47158   0.47576
     Eigenvalues ---    0.47813   0.51200   0.52510   0.55837   0.57005
     Eigenvalues ---    0.82112   0.84507   0.92441
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-2.81555685D-08.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  2.57D-04 SmlDif=  1.00D-05
 RMS Error=  0.5198544467D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.09871   -0.09647   -0.00224
 Iteration  1 RMS(Cart)=  0.00249236 RMS(Int)=  0.00000349
 Iteration  2 RMS(Cart)=  0.00000399 RMS(Int)=  0.00000252
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000252
 ITry= 1 IFail=0 DXMaxC= 9.33D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88307   0.00000   0.00000   0.00001   0.00001   2.88308
    R2        2.47632   0.00000  -0.00004  -0.00001  -0.00005   2.47628
    R3        2.28474   0.00000   0.00003   0.00001   0.00004   2.28477
    R4        2.88124   0.00000  -0.00001   0.00001  -0.00001   2.88123
    R5        2.78297   0.00002  -0.00003   0.00002  -0.00001   2.78296
    R6        2.05918   0.00000   0.00000   0.00000   0.00001   2.05919
    R7        2.05051   0.00000   0.00000   0.00000   0.00000   2.05051
    R8        2.05420   0.00000   0.00000   0.00000   0.00000   2.05420
    R9        2.05420   0.00000   0.00000   0.00000   0.00000   2.05420
   R10        1.91219   0.00000   0.00000   0.00000   0.00000   1.91219
   R11        1.90974   0.00000   0.00000   0.00001   0.00000   1.90974
   R12        3.85407   0.00000   0.00003  -0.00019  -0.00017   3.85390
   R13        1.80889   0.00000   0.00000   0.00000   0.00000   1.80889
   R14        4.17896   0.00002   0.00019   0.00009   0.00028   4.17924
   R15        3.84716   0.00000   0.00012  -0.00011   0.00000   3.84716
   R16        3.94251   0.00004   0.00073   0.00046   0.00119   3.94370
   R17        2.85923   0.00000  -0.00001   0.00001   0.00000   2.85923
   R18        2.45878   0.00000   0.00004   0.00003   0.00006   2.45885
   R19        2.30613  -0.00003  -0.00004  -0.00005  -0.00009   2.30604
   R20        2.87987   0.00000   0.00003   0.00002   0.00004   2.87991
   R21        2.77842   0.00001   0.00004   0.00005   0.00009   2.77851
   R22        2.05783   0.00000  -0.00001  -0.00001  -0.00002   2.05781
   R23        2.05448   0.00000   0.00000   0.00000   0.00000   2.05448
   R24        2.05011   0.00000   0.00000   0.00000   0.00000   2.05011
   R25        2.04727   0.00000   0.00000   0.00000   0.00000   2.04727
   R26        1.91199   0.00001   0.00000   0.00000   0.00001   1.91199
   R27        1.90881   0.00001   0.00000   0.00000   0.00000   1.90881
   R28        1.81933   0.00000   0.00000   0.00000  -0.00001   1.81933
    A1        2.07334   0.00000   0.00008  -0.00003   0.00005   2.07339
    A2        2.11973   0.00001  -0.00009   0.00006  -0.00003   2.11970
    A3        2.08963   0.00000   0.00001  -0.00004  -0.00002   2.08961
    A4        1.99752   0.00000   0.00004  -0.00006  -0.00001   1.99751
    A5        1.87625   0.00002  -0.00018   0.00016  -0.00001   1.87623
    A6        1.83565  -0.00001   0.00003  -0.00004  -0.00002   1.83563
    A7        1.97230  -0.00001   0.00007  -0.00005   0.00001   1.97232
    A8        1.91940   0.00000  -0.00001  -0.00003  -0.00005   1.91936
    A9        1.85232   0.00000   0.00005   0.00003   0.00008   1.85240
   A10        1.91300   0.00000   0.00000   0.00000  -0.00001   1.91299
   A11        1.95188   0.00000   0.00000  -0.00003  -0.00003   1.95185
   A12        1.95773   0.00000  -0.00001   0.00003   0.00001   1.95774
   A13        1.89257   0.00000   0.00000   0.00001   0.00001   1.89257
   A14        1.85178   0.00000   0.00000   0.00001   0.00001   1.85179
   A15        1.89317   0.00000   0.00001  -0.00001   0.00000   1.89317
   A16        1.93249  -0.00001  -0.00001   0.00004   0.00003   1.93252
   A17        1.90754  -0.00001   0.00019  -0.00005   0.00014   1.90768
   A18        1.91031   0.00003   0.00003   0.00016   0.00019   1.91050
   A19        1.87855   0.00000  -0.00006   0.00002  -0.00004   1.87851
   A20        1.94916  -0.00001  -0.00028   0.00025  -0.00002   1.94914
   A21        1.88457   0.00000   0.00013  -0.00044  -0.00031   1.88426
   A22        1.98942   0.00000   0.00000   0.00002   0.00002   1.98943
   A23        1.62534   0.00001   0.00012  -0.00007   0.00004   1.62538
   A24        1.64596   0.00000   0.00001   0.00015   0.00016   1.64612
   A25        1.65880  -0.00001  -0.00013   0.00013   0.00000   1.65880
   A26        1.39326   0.00000  -0.00002   0.00006   0.00004   1.39329
   A27        1.99647   0.00000  -0.00010  -0.00008  -0.00018   1.99629
   A28        2.14361   0.00001   0.00008   0.00011   0.00018   2.14380
   A29        2.14278   0.00000   0.00002  -0.00002   0.00000   2.14278
   A30        1.97126  -0.00001  -0.00009  -0.00016  -0.00024   1.97102
   A31        1.87303   0.00001   0.00018   0.00010   0.00027   1.87330
   A32        1.83188   0.00000   0.00001   0.00010   0.00011   1.83199
   A33        1.98315   0.00000  -0.00012  -0.00009  -0.00022   1.98293
   A34        1.90832   0.00000  -0.00007   0.00003  -0.00004   1.90828
   A35        1.88851   0.00000   0.00011   0.00005   0.00017   1.88868
   A36        1.93874   0.00000  -0.00002   0.00000  -0.00002   1.93873
   A37        1.91096   0.00000   0.00000   0.00001   0.00001   1.91097
   A38        1.93393   0.00000  -0.00001  -0.00002  -0.00003   1.93390
   A39        1.89512   0.00000   0.00001   0.00000   0.00001   1.89514
   A40        1.89170   0.00000   0.00002   0.00001   0.00003   1.89173
   A41        1.89234   0.00000   0.00001  -0.00001   0.00000   1.89234
   A42        1.98284  -0.00001   0.00047  -0.00001   0.00045   1.98329
   A43        1.85874   0.00001  -0.00060   0.00001  -0.00059   1.85816
   A44        1.87548   0.00000   0.00017  -0.00002   0.00015   1.87563
   A45        1.94682  -0.00001   0.00004  -0.00012  -0.00007   1.94676
   A46        1.94618   0.00001  -0.00016   0.00002  -0.00013   1.94604
   A47        1.84600   0.00000   0.00003   0.00012   0.00015   1.84615
   A48        1.94037   0.00000  -0.00001  -0.00003  -0.00004   1.94034
   A49        1.98402  -0.00001   0.00016  -0.00020  -0.00005   1.98397
   A50        3.03922   0.00000   0.00000   0.00021   0.00019   3.03941
   A51        3.05206  -0.00001  -0.00015   0.00019   0.00003   3.05209
   A52        3.01939   0.00000   0.00053  -0.00047   0.00006   3.01944
   A53        2.71914  -0.00002  -0.00254  -0.00088  -0.00342   2.71572
    D1        0.68439   0.00000  -0.00020   0.00023   0.00003   0.68442
    D2        2.89059   0.00000  -0.00022   0.00025   0.00003   2.89062
    D3       -1.42404   0.00000  -0.00023   0.00033   0.00011  -1.42394
    D4       -2.49061   0.00000  -0.00018   0.00021   0.00002  -2.49059
    D5       -0.28441  -0.00001  -0.00021   0.00023   0.00002  -0.28439
    D6        1.68414   0.00000  -0.00021   0.00031   0.00010   1.68423
    D7       -0.04051   0.00000  -0.00003  -0.00002  -0.00004  -0.04055
    D8        3.13391   0.00000  -0.00004   0.00000  -0.00004   3.13387
    D9        3.09188   0.00001   0.00000   0.00008   0.00008   3.09196
   D10        0.99242   0.00001   0.00000   0.00009   0.00009   0.99251
   D11       -1.13912   0.00001  -0.00001   0.00010   0.00010  -1.13902
   D12        0.93641   0.00000   0.00015  -0.00006   0.00009   0.93651
   D13       -1.16304   0.00000   0.00015  -0.00005   0.00010  -1.16294
   D14        2.98861   0.00000   0.00014  -0.00003   0.00011   2.98872
   D15       -1.12986   0.00000   0.00005  -0.00004   0.00002  -1.12984
   D16        3.05387   0.00000   0.00006  -0.00003   0.00003   3.05390
   D17        0.92234   0.00000   0.00005  -0.00001   0.00004   0.92237
   D18       -1.47772   0.00000   0.00043  -0.00138  -0.00095  -1.47866
   D19        2.73904   0.00000   0.00039  -0.00139  -0.00101   2.73804
   D20        0.67843  -0.00001   0.00010  -0.00092  -0.00083   0.67761
   D21        0.74329   0.00000   0.00040  -0.00136  -0.00096   0.74232
   D22       -1.32314   0.00000   0.00036  -0.00138  -0.00102  -1.32416
   D23        2.89943  -0.00001   0.00006  -0.00091  -0.00084   2.89859
   D24        2.84822  -0.00001   0.00046  -0.00141  -0.00096   2.84726
   D25        0.78179   0.00000   0.00041  -0.00143  -0.00102   0.78077
   D26       -1.27882  -0.00001   0.00012  -0.00096  -0.00084  -1.27966
   D27        1.35301   0.00001   0.00090   0.00145   0.00235   1.35535
   D28       -2.19677  -0.00001  -0.00168   0.00062  -0.00106  -2.19784
   D29       -2.78390   0.00001   0.00072   0.00178   0.00250  -2.78139
   D30       -0.05049   0.00000  -0.00186   0.00095  -0.00091  -0.05140
   D31       -0.72189   0.00001   0.00058   0.00168   0.00225  -0.71964
   D32        2.01152  -0.00001  -0.00201   0.00085  -0.00116   2.01036
   D33       -1.90446   0.00000  -0.00397   0.00054  -0.00344  -1.90789
   D34        2.22058   0.00001  -0.00394   0.00052  -0.00342   2.21716
   D35        0.21409   0.00000  -0.00367   0.00042  -0.00326   0.21084
   D36        0.19469   0.00000  -0.00397   0.00073  -0.00325   0.19144
   D37       -1.96346   0.00001  -0.00395   0.00071  -0.00323  -1.96669
   D38        2.31324   0.00000  -0.00368   0.00061  -0.00307   2.31017
   D39        2.26974  -0.00001  -0.00437   0.00085  -0.00352   2.26622
   D40        0.11159   0.00000  -0.00435   0.00084  -0.00350   0.10809
   D41       -1.89489  -0.00001  -0.00408   0.00074  -0.00334  -1.89824
   D42        2.98257  -0.00001  -0.00486  -0.00102  -0.00588   2.97669
   D43        0.83249  -0.00001  -0.00479  -0.00087  -0.00566   0.82682
   D44       -1.13920  -0.00001  -0.00463  -0.00101  -0.00563  -1.14483
   D45        0.26343   0.00000  -0.00232  -0.00014  -0.00246   0.26098
   D46       -1.88665   0.00001  -0.00225   0.00001  -0.00224  -1.88889
   D47        2.42485   0.00000  -0.00209  -0.00013  -0.00221   2.42264
   D48        2.83515   0.00000   0.00247  -0.00057   0.00189   2.83704
   D49       -0.18424   0.00000   0.00194  -0.00010   0.00184  -0.18240
   D50       -0.82208   0.00000  -0.00088  -0.00046  -0.00134  -0.82341
   D51       -3.02127   0.00000  -0.00079  -0.00030  -0.00109  -3.02237
   D52        1.25546   0.00000  -0.00101  -0.00045  -0.00145   1.25400
   D53        2.34592   0.00000  -0.00086  -0.00059  -0.00145   2.34448
   D54        0.14673   0.00000  -0.00077  -0.00043  -0.00120   0.14552
   D55       -1.85973   0.00000  -0.00098  -0.00058  -0.00156  -1.86129
   D56       -3.10491   0.00000  -0.00009  -0.00014  -0.00022  -3.10513
   D57        0.01029   0.00000  -0.00011   0.00000  -0.00011   0.01018
   D58        0.06793   0.00000  -0.00116   0.00033  -0.00083   0.06710
   D59       -3.04506   0.00000  -0.00114   0.00019  -0.00095  -3.04601
   D60       -1.08806   0.00000  -0.00011  -0.00004  -0.00014  -1.08820
   D61        3.10220   0.00000  -0.00010  -0.00004  -0.00015   3.10205
   D62        1.01574   0.00000  -0.00010  -0.00003  -0.00013   1.01561
   D63        1.05078   0.00000  -0.00003  -0.00010  -0.00013   1.05064
   D64       -1.04215   0.00000  -0.00003  -0.00011  -0.00014  -1.04229
   D65       -3.12861   0.00000  -0.00003  -0.00010  -0.00013  -3.12874
   D66       -3.12074   0.00000  -0.00002  -0.00008  -0.00010  -3.12084
   D67        1.06951   0.00000  -0.00002  -0.00009  -0.00011   1.06941
   D68       -1.01694   0.00000  -0.00002  -0.00007  -0.00009  -1.01704
   D69       -0.28933   0.00000   0.00228   0.00029   0.00257  -0.28675
   D70        1.81173  -0.00001   0.00187   0.00021   0.00208   1.81381
   D71       -2.41181   0.00000   0.00183   0.00031   0.00214  -2.40967
   D72       -2.48143   0.00000   0.00235   0.00049   0.00283  -2.47860
   D73       -0.38037   0.00000   0.00194   0.00041   0.00234  -0.37803
   D74        1.67926   0.00000   0.00190   0.00050   0.00240   1.68167
   D75        1.67901   0.00000   0.00244   0.00047   0.00291   1.68193
   D76       -2.50311   0.00000   0.00203   0.00039   0.00242  -2.50069
   D77       -0.44347   0.00000   0.00199   0.00049   0.00248  -0.44099
         Item               Value     Threshold  Converged?
 Maximum Force            0.000038     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.009330     0.001800     NO 
 RMS     Displacement     0.002492     0.001200     NO 
 Predicted change in Energy=-2.130517D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 13:54:42 2021, MaxMem=  4294967296 cpu:        99.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.067904   -0.749121    0.990223
      2          6           0        2.697794   -0.206441   -0.288984
      3          6           0        3.887867   -1.012503   -0.797554
      4          1           0        4.241484   -0.589487   -1.732123
      5          1           0        3.627408   -2.053960   -0.968357
      6          1           0        4.730841   -0.976256   -0.112189
      7          7           0        1.624604   -0.071664   -1.288422
      8          1           0        3.012520    0.807621   -0.043990
      9          1           0        1.468660   -0.949482   -1.766993
     10          1           0        1.897778    0.610744   -1.981957
     11          8           0        2.851297   -1.222123    1.928138
     12          1           0        3.780835   -1.213512    1.699745
     13          8           0        0.872152   -0.719116    1.166519
     14         29           0       -0.071457    0.601520   -0.377740
     15         17           0        0.660373    2.686456   -0.285791
     16          6           0       -2.308103   -1.094813   -0.474226
     17          6           0       -2.739227   -0.155258    0.630608
     18          6           0       -4.197560    0.271075    0.512158
     19          1           0       -4.370297    0.822123   -0.408972
     20          1           0       -4.457482    0.908772    1.350448
     21          1           0       -4.852713   -0.591687    0.522246
     22          7           0       -1.795058    0.971821    0.640433
     23          1           0       -2.602735   -0.721628    1.550606
     24          1           0       -2.201137    1.800250    0.225092
     25          1           0       -1.540566    1.233367    1.582309
     26          8           0       -3.133336   -2.075689   -0.697624
     27          1           0       -2.799410   -2.661380   -1.384895
     28          8           0       -1.260342   -0.960895   -1.085294
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525659   0.000000
     3  C    2.564719   1.524682   0.000000
     4  H    3.487277   2.147638   1.085083   0.000000
     5  H    2.823242   2.176938   1.087035   1.762132   0.000000
     6  H    2.891045   2.181090   1.087035   1.735870   1.764096
     7  N    2.418199   1.472677   2.499697   2.704269   2.836046
     8  H    2.094121   1.089677   2.155677   2.512380   3.069396
     9  H    2.828689   2.060920   2.606980   2.796313   2.553015
    10  H    3.272923   2.043030   2.828108   2.644981   3.334614
    11  O    1.310389   2.443523   2.923664   3.966151   3.111910
    12  H    1.911338   2.478349   2.507661   3.518426   2.801546
    13  O    1.209051   2.390459   3.610845   4.446496   3.732418
    14  Cu   2.876181   2.886075   4.296226   4.674859   4.591514
    15  Cl   3.925880   3.538353   4.935678   5.064388   5.633891
    16  C    4.627477   5.087487   6.204946   6.688403   6.032778
    17  C    4.857005   5.514478   6.833220   7.382505   6.833432
    18  C    6.365955   6.958143   8.290781   8.774669   8.296254
    19  H    6.773255   7.143546   8.468419   8.826446   8.517514
    20  H    6.742331   7.424919   8.828934   9.349815   8.917404
    21  H    6.938208   7.603727   8.849672   9.369450   8.733418
    22  N    4.243403   4.736859   6.188779   6.671322   6.414569
    23  H    4.704216   5.634280   6.908428   7.591910   6.850909
    24  H    5.030848   5.318892   6.784789   7.144851   7.088807
    25  H    4.159553   4.851647   6.338420   6.909439   6.634785
    26  O    5.626856   6.137031   7.101946   7.593876   6.766197
    27  H    5.743576   6.119395   6.912556   7.347618   6.468883
    28  O    3.928083   4.107329   5.156502   5.552154   5.009846
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.442458   0.000000
     8  H    2.477801   2.061083   0.000000
     9  H    3.657994   1.011885   2.905108   0.000000
    10  H    3.747112   1.010592   2.244354   1.632378   0.000000
    11  O    2.784973   3.629681   2.834633   3.954745   4.422379
    12  H    2.059589   3.857757   2.777751   4.175421   4.519816
    13  O    4.073169   2.648040   2.894380   3.002397   3.568380
    14  Cu   5.061814   2.039398   3.108823   2.589902   2.539977
    15  Cl   5.478531   3.089051   3.020112   4.008407   2.952410
    16  C    7.049245   4.144386   5.666867   3.994534   4.782427
    17  C    7.551669   4.767881   5.870674   4.907708   5.377180
    18  C    9.036702   6.103864   7.251374   6.228189   6.594629
    19  H    9.281863   6.124633   7.391847   6.251098   6.465890
    20  H    9.493047   6.701990   7.599712   6.949152   7.182136
    21  H    9.612227   6.745708   8.008781   6.732636   7.299726
    22  N    6.851920   4.062442   4.858827   4.487645   4.543605
    23  H    7.524032   5.133510   6.034271   5.256866   5.874422
    24  H    7.474963   4.520076   5.314126   4.999684   4.804903
    25  H    6.861801   4.467942   4.853524   5.003808   4.991379
    26  O    7.962209   5.196456   6.819990   4.856981   5.846242
    27  H    7.820748   5.127166   6.900037   4.614435   5.755593
    28  O    6.069715   3.025708   4.740180   2.812880   3.639750
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957225   0.000000
    13  O    2.179471   2.998199   0.000000
    14  Cu   4.145508   4.738189   2.240360   0.000000
    15  Cl   4.997861   5.374884   3.708365   2.211557   0.000000
    16  C    5.692711   6.466483   3.598223   2.808815   4.810962
    17  C    5.837443   6.691350   3.694211   2.950674   4.524644
    18  C    7.343093   8.201777   5.206788   4.233891   5.483640
    19  H    7.860817   8.662070   5.686903   4.304610   5.366429
    20  H    7.634965   8.514457   5.575737   4.724220   5.659495
    21  H    7.856573   8.735635   5.762413   5.009404   6.464771
    22  N    5.297187   6.081809   3.201568   2.035829   3.134806
    23  H    5.489944   6.404230   3.496050   3.446245   5.063128
    24  H    6.128800   6.858670   4.083943   2.517121   3.038849
    25  H    5.043559   5.858184   3.131498   2.529685   3.231934
    26  O    6.590829   7.368615   4.621607   4.079814   6.102447
    27  H    6.706573   7.410192   4.874676   4.370652   6.463549
    28  O    5.104368   5.764869   3.110731   2.086917   4.198990
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513040   0.000000
    18  C    2.531531   1.523983   0.000000
    19  H    2.816301   2.167116   1.087186   0.000000
    20  H    3.458847   2.145398   1.084873   1.763709   0.000000
    21  H    2.778693   2.160795   1.083368   1.760327   1.758836
    22  N    2.403467   1.470326   2.505896   2.784873   2.756193
    23  H    2.079909   1.088945   2.146462   3.057351   2.477571
    24  H    2.980248   2.068331   2.531104   2.462524   2.674369
    25  H    3.199824   2.066592   3.021729   3.484494   2.944066
    26  O    1.301167   2.368032   2.846655   3.163971   3.854215
    27  H    1.877453   3.216600   3.762037   3.943971   4.793463
    28  O    1.220303   2.404261   3.563264   3.648066   4.432855
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.436245   0.000000
    23  H    2.477259   2.085312   0.000000
    24  H    3.583367   1.011782   2.877175   0.000000
    25  H    3.927452   1.010101   2.225133   1.612374   0.000000
    26  O    2.578100   3.587297   2.677603   4.091858   4.322599
    27  H    3.483801   4.279114   3.523986   4.780808   5.055496
    28  O    3.952927   2.645647   2.967698   3.197832   3.465461
                   26         27         28
    26  O    0.000000
    27  H    0.962747   0.000000
    28  O    2.213856   2.313036   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.92D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.084081   -0.880756    0.965881
      2          6           0        2.701772   -0.252375   -0.279603
      3          6           0        3.884732   -1.023305   -0.854866
      4          1           0        4.229499   -0.537586   -1.761850
      5          1           0        3.620254   -2.050189   -1.094045
      6          1           0        4.734883   -1.035449   -0.177563
      7          7           0        1.618514   -0.047702   -1.256044
      8          1           0        3.021228    0.742002    0.031133
      9          1           0        1.455690   -0.890337   -1.792109
     10          1           0        1.885917    0.680351   -1.903910
     11          8           0        2.876186   -1.418212    1.860773
     12          1           0        3.803309   -1.395269    1.623717
     13          8           0        0.890300   -0.861212    1.156428
     14         29           0       -0.066500    0.563765   -0.283429
     15         17           0        0.670757    2.636399   -0.056212
     16          6           0       -2.307694   -1.118705   -0.472604
     17          6           0       -2.725242   -0.256660    0.698644
     18          6           0       -4.183805    0.178905    0.625151
     19          1           0       -4.364945    0.792189   -0.254078
     20          1           0       -4.433593    0.757872    1.507960
     21          1           0       -4.840682   -0.681566    0.582865
     22          7           0       -1.778587    0.865718    0.775903
     23          1           0       -2.580390   -0.885099    1.576075
     24          1           0       -2.187181    1.721311    0.422754
     25          1           0       -1.513723    1.061565    1.730782
     26          8           0       -3.137331   -2.080723   -0.754130
     27          1           0       -2.811856   -2.618289   -1.483493
     28          8           0       -1.266074   -0.944629   -1.084050
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7650203      0.3424267      0.2904439
 Leave Link  202 at Sun Jul 25 13:54:42 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1573.4926300224 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Sun Jul 25 13:54:42 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.60D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.91D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Sun Jul 25 13:54:43 2021, MaxMem=  4294967296 cpu:        16.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 13:54:43 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-28106.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000056   -0.000143   -0.000211 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Leave Link  401 at Sun Jul 25 13:54:45 2021, MaxMem=  4294967296 cpu:        21.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -2747.50157960606    
 DIIS: error= 2.75D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.50157960606     IErMin= 1 ErrMin= 2.75D-04
 ErrMax= 2.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 1.13D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.448 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 RMSDP=2.19D-04 MaxDP=2.97D-02              OVMax= 7.70D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.66D-04    CP:  9.98D-01
 E= -2747.50159599189     Delta-E=       -0.000016385833 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.50159599189     IErMin= 2 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.13D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-01 0.104D+01
 Coeff:     -0.423D-01 0.104D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.23D-05 MaxDP=5.49D-03 DE=-1.64D-05 OVMax= 1.70D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.37D-05    CP:  9.98D-01  1.04D+00
 E= -2747.50159660202     Delta-E=       -0.000000610135 Rises=F Damp=F
 DIIS: error= 8.50D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.50159660202     IErMin= 3 ErrMin= 8.50D-06
 ErrMax= 8.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-01 0.247D+00 0.770D+00
 Coeff:     -0.168D-01 0.247D+00 0.770D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=1.63D-03 DE=-6.10D-07 OVMax= 7.67D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.87D-06    CP:  9.98D-01  1.05D+00  8.98D-01
 E= -2747.50159665257     Delta-E=       -0.000000050548 Rises=F Damp=F
 DIIS: error= 8.23D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.50159665257     IErMin= 4 ErrMin= 8.23D-06
 ErrMax= 8.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 2.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.544D-03-0.924D-01 0.479D+00 0.614D+00
 Coeff:     -0.544D-03-0.924D-01 0.479D+00 0.614D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.71D-03 DE=-5.05D-08 OVMax= 6.36D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.26D-06    CP:  9.98D-01  1.06D+00  1.12D+00  6.70D-01
 E= -2747.50159669443     Delta-E=       -0.000000041859 Rises=F Damp=F
 DIIS: error= 3.49D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.50159669443     IErMin= 5 ErrMin= 3.49D-06
 ErrMax= 3.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.732D-03-0.615D-01 0.187D+00 0.309D+00 0.565D+00
 Coeff:      0.732D-03-0.615D-01 0.187D+00 0.309D+00 0.565D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.33D-06 MaxDP=5.20D-04 DE=-4.19D-08 OVMax= 4.35D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  9.98D-01  1.05D+00  1.08D+00  7.88D-01  7.58D-01
 E= -2747.50159670603     Delta-E=       -0.000000011598 Rises=F Damp=F
 DIIS: error= 2.79D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.50159670603     IErMin= 6 ErrMin= 2.79D-06
 ErrMax= 2.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-09 BMatP= 2.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-03 0.184D-01-0.127D+00-0.145D+00 0.780D-01 0.118D+01
 Coeff:      0.327D-03 0.184D-01-0.127D+00-0.145D+00 0.780D-01 0.118D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.31D-06 MaxDP=3.59D-04 DE=-1.16D-08 OVMax= 8.96D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.10D-07    CP:  9.98D-01  1.05D+00  1.06D+00  8.02D-01  9.78D-01
                    CP:  2.13D+00
 E= -2747.50159672420     Delta-E=       -0.000000018172 Rises=F Damp=F
 DIIS: error= 2.53D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.50159672420     IErMin= 7 ErrMin= 2.53D-06
 ErrMax= 2.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-09 BMatP= 8.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.536D-03 0.636D-01-0.218D+00-0.334D+00-0.475D+00 0.468D+00
 Coeff-Com:  0.150D+01
 Coeff:     -0.536D-03 0.636D-01-0.218D+00-0.334D+00-0.475D+00 0.468D+00
 Coeff:      0.150D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=6.79D-06 MaxDP=7.70D-04 DE=-1.82D-08 OVMax= 1.60D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.11D-06    CP:  9.98D-01  1.06D+00  9.85D-01  8.33D-01  1.43D+00
                    CP:  3.00D+00  2.80D+00
 E= -2747.50159674971     Delta-E=       -0.000000025515 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.50159674971     IErMin= 8 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 6.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-03 0.213D-01-0.223D-01-0.718D-01-0.318D+00-0.644D+00
 Coeff-Com:  0.810D+00 0.123D+01
 Coeff:     -0.547D-03 0.213D-01-0.223D-01-0.718D-01-0.318D+00-0.644D+00
 Coeff:      0.810D+00 0.123D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=7.56D-06 MaxDP=8.75D-04 DE=-2.55D-08 OVMax= 1.67D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.29D-06    CP:  9.98D-01  1.07D+00  9.01D-01  8.14D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  2.64D+00
 E= -2747.50159676714     Delta-E=       -0.000000017429 Rises=F Damp=F
 DIIS: error= 9.33D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.50159676714     IErMin= 9 ErrMin= 9.33D-07
 ErrMax= 9.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 3.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.707D-04-0.324D-01 0.136D+00 0.186D+00 0.164D+00-0.686D+00
 Coeff-Com: -0.605D+00 0.625D+00 0.121D+01
 Coeff:      0.707D-04-0.324D-01 0.136D+00 0.186D+00 0.164D+00-0.686D+00
 Coeff:     -0.605D+00 0.625D+00 0.121D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=6.80D-06 MaxDP=7.81D-04 DE=-1.74D-08 OVMax= 1.51D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.64D-06    CP:  9.98D-01  1.07D+00  8.24D-01  7.64D-01  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00
 E= -2747.50159677434     Delta-E=       -0.000000007197 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.50159677434     IErMin=10 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-03-0.132D-01 0.412D-01 0.595D-01 0.116D+00-0.784D-01
 Coeff-Com: -0.306D+00-0.806D-01 0.344D+00 0.917D+00
 Coeff:      0.132D-03-0.132D-01 0.412D-01 0.595D-01 0.116D+00-0.784D-01
 Coeff:     -0.306D+00-0.806D-01 0.344D+00 0.917D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=2.95D-04 DE=-7.20D-09 OVMax= 3.30D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.29D-07    CP:  9.98D-01  1.08D+00  8.11D-01  7.34D-01  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00  1.30D+00
 E= -2747.50159677469     Delta-E=       -0.000000000349 Rises=F Damp=F
 DIIS: error= 1.76D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.50159677469     IErMin=11 ErrMin= 1.76D-07
 ErrMax= 1.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 2.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.314D-04 0.130D-02-0.973D-02-0.142D-01 0.132D-01 0.886D-01
 Coeff-Com:  0.989D-02-0.142D+00-0.956D-01 0.301D+00 0.848D+00
 Coeff:      0.314D-04 0.130D-02-0.973D-02-0.142D-01 0.132D-01 0.886D-01
 Coeff:      0.989D-02-0.142D+00-0.956D-01 0.301D+00 0.848D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=5.94D-07 MaxDP=9.79D-05 DE=-3.49D-10 OVMax= 7.84D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.41D-08    CP:  9.98D-01  1.08D+00  8.09D-01  7.24D-01  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.53D+00  1.38D+00
                    CP:  1.53D+00
 E= -2747.50159677496     Delta-E=       -0.000000000273 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.50159677496     IErMin=12 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 6.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-04 0.407D-02-0.138D-01-0.208D-01-0.283D-01 0.394D-01
 Coeff-Com:  0.923D-01-0.132D-01-0.117D+00-0.192D+00 0.206D+00 0.104D+01
 Coeff:     -0.303D-04 0.407D-02-0.138D-01-0.208D-01-0.283D-01 0.394D-01
 Coeff:      0.923D-01-0.132D-01-0.117D+00-0.192D+00 0.206D+00 0.104D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.77D-07 MaxDP=5.32D-05 DE=-2.73D-10 OVMax= 4.87D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.45D-08    CP:  9.98D-01  1.08D+00  8.10D-01  7.18D-01  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.58D+00  1.41D+00
                    CP:  1.83D+00  1.51D+00
 E= -2747.50159677495     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.50159677496     IErMin=13 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 2.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.551D-05-0.241D-02 0.113D-01 0.161D-01 0.502D-02-0.682D-01
 Coeff-Com: -0.422D-01 0.852D-01 0.105D+00-0.896D-01-0.566D+00-0.429D+00
 Coeff-Com:  0.197D+01
 Coeff:     -0.551D-05-0.241D-02 0.113D-01 0.161D-01 0.502D-02-0.682D-01
 Coeff:     -0.422D-01 0.852D-01 0.105D+00-0.896D-01-0.566D+00-0.429D+00
 Coeff:      0.197D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=4.82D-05 DE= 1.64D-11 OVMax= 8.42D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.01D-08    CP:  9.98D-01  1.08D+00  8.10D-01  7.12D-01  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.44D+00
                    CP:  2.04D+00  2.03D+00  2.20D+00
 E= -2747.50159677499     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 8.65D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.50159677499     IErMin=14 ErrMin= 8.65D-08
 ErrMax= 8.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04-0.459D-02 0.172D-01 0.260D-01 0.231D-01-0.663D-01
 Coeff-Com: -0.995D-01 0.597D-01 0.153D+00 0.102D+00-0.494D+00-0.105D+01
 Coeff-Com:  0.116D+01 0.118D+01
 Coeff:      0.207D-04-0.459D-02 0.172D-01 0.260D-01 0.231D-01-0.663D-01
 Coeff:     -0.995D-01 0.597D-01 0.153D+00 0.102D+00-0.494D+00-0.105D+01
 Coeff:      0.116D+01 0.118D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.33D-07 MaxDP=3.33D-05 DE=-4.46D-11 OVMax= 8.85D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  9.98D-01  1.08D+00  8.10D-01  7.08D-01  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00  1.47D+00
                    CP:  2.16D+00  2.50D+00  3.00D+00  2.01D+00
 E= -2747.50159677504     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 4.03D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.50159677504     IErMin=15 ErrMin= 4.03D-08
 ErrMax= 4.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-12 BMatP= 1.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-04-0.948D-03 0.213D-02 0.477D-02 0.638D-02 0.848D-02
 Coeff-Com: -0.286D-01-0.162D-01 0.171D-01 0.987D-01 0.547D-01-0.294D+00
 Coeff-Com: -0.468D+00 0.594D+00 0.102D+01
 Coeff:      0.125D-04-0.948D-03 0.213D-02 0.477D-02 0.638D-02 0.848D-02
 Coeff:     -0.286D-01-0.162D-01 0.171D-01 0.987D-01 0.547D-01-0.294D+00
 Coeff:     -0.468D+00 0.594D+00 0.102D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.70D-05 DE=-5.18D-11 OVMax= 5.56D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.28D-08    CP:  9.98D-01  1.08D+00  8.09D-01  7.08D-01  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.66D+00  1.50D+00
                    CP:  2.20D+00  2.81D+00  3.00D+00  2.68D+00  2.02D+00
 E= -2747.50159677507     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.50159677507     IErMin=16 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-13 BMatP= 4.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-05 0.115D-02-0.497D-02-0.646D-02-0.606D-02 0.274D-01
 Coeff-Com:  0.209D-01-0.270D-01-0.450D-01 0.901D-02 0.192D+00 0.223D+00
 Coeff-Com: -0.578D+00-0.156D+00 0.427D+00 0.923D+00
 Coeff:     -0.170D-05 0.115D-02-0.497D-02-0.646D-02-0.606D-02 0.274D-01
 Coeff:      0.209D-01-0.270D-01-0.450D-01 0.901D-02 0.192D+00 0.223D+00
 Coeff:     -0.578D+00-0.156D+00 0.427D+00 0.923D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=5.84D-08 MaxDP=8.01D-06 DE=-3.09D-11 OVMax= 2.13D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  9.98D-01  1.08D+00  8.09D-01  7.08D-01  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.67D+00  1.50D+00
                    CP:  2.21D+00  2.87D+00  3.00D+00  2.95D+00  2.49D+00
                    CP:  1.52D+00
 E= -2747.50159677509     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 8.16D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.50159677509     IErMin=17 ErrMin= 8.16D-09
 ErrMax= 8.16D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 9.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-05 0.357D-03-0.127D-02-0.170D-02-0.287D-02 0.413D-02
 Coeff-Com:  0.801D-02-0.152D-02-0.112D-01-0.136D-01 0.261D-01 0.815D-01
 Coeff-Com: -0.249D-01-0.125D+00-0.749D-01 0.155D+00 0.981D+00
 Coeff:     -0.223D-05 0.357D-03-0.127D-02-0.170D-02-0.287D-02 0.413D-02
 Coeff:      0.801D-02-0.152D-02-0.112D-01-0.136D-01 0.261D-01 0.815D-01
 Coeff:     -0.249D-01-0.125D+00-0.749D-01 0.155D+00 0.981D+00
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=1.82D-06 DE=-1.82D-11 OVMax= 4.10D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.63D-09    CP:  9.98D-01  1.08D+00  8.09D-01  7.08D-01  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.67D+00  1.51D+00
                    CP:  2.22D+00  2.87D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.63D+00  1.60D+00
 E= -2747.50159677515     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 6.84D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.50159677515     IErMin=18 ErrMin= 6.84D-09
 ErrMax= 6.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-14 BMatP= 1.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-06-0.215D-03 0.922D-03 0.134D-02 0.649D-03-0.498D-02
 Coeff-Com: -0.407D-02 0.600D-02 0.818D-02-0.317D-02-0.387D-01-0.393D-01
 Coeff-Com:  0.122D+00 0.200D-01-0.978D-01-0.180D+00 0.822D-01 0.113D+01
 Coeff:      0.187D-06-0.215D-03 0.922D-03 0.134D-02 0.649D-03-0.498D-02
 Coeff:     -0.407D-02 0.600D-02 0.818D-02-0.317D-02-0.387D-01-0.393D-01
 Coeff:      0.122D+00 0.200D-01-0.978D-01-0.180D+00 0.822D-01 0.113D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=2.23D-06 DE=-5.82D-11 OVMax= 2.12D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.18D-09    CP:  9.98D-01  1.08D+00  8.09D-01  7.08D-01  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.67D+00  1.51D+00
                    CP:  2.23D+00  2.89D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.67D+00  1.95D+00  1.66D+00
 E= -2747.50159677501     Delta-E=        0.000000000142 Rises=F Damp=F
 DIIS: error= 5.62D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.50159677515     IErMin=19 ErrMin= 5.62D-09
 ErrMax= 5.62D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-14 BMatP= 5.85D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.823D-06-0.180D-03 0.683D-03 0.952D-03 0.113D-02-0.269D-02
 Coeff-Com: -0.388D-02 0.220D-02 0.594D-02 0.358D-02-0.195D-01-0.372D-01
 Coeff-Com:  0.420D-01 0.453D-01-0.254D-02-0.977D-01-0.293D+00 0.282D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.823D-06-0.180D-03 0.683D-03 0.952D-03 0.113D-02-0.269D-02
 Coeff:     -0.388D-02 0.220D-02 0.594D-02 0.358D-02-0.195D-01-0.372D-01
 Coeff:      0.420D-01 0.453D-01-0.254D-02-0.977D-01-0.293D+00 0.282D+00
 Coeff:      0.107D+01
 Gap=     0.311 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=5.13D-09 MaxDP=7.72D-07 DE= 1.42D-10 OVMax= 1.83D-07

 SCF Done:  E(UBHandHLYP) =  -2747.50159678     A.U. after   19 cycles
            NFock= 19  Conv=0.51D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739256733264D+03 PE=-9.655157850212D+03 EE= 2.594906890151D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Sun Jul 25 13:57:19 2021, MaxMem=  4294967296 cpu:      2471.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14269619D+03


 **** Warning!!: The largest beta MO coefficient is  0.14716547D+03

 Leave Link  801 at Sun Jul 25 13:57:20 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Sun Jul 25 13:57:21 2021, MaxMem=  4294967296 cpu:        22.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 13:57:21 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 14:01:38 2021, MaxMem=  4294967296 cpu:      4080.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 3.04D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D+01 4.56D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-01 1.88D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.52D-03 6.66D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.15D-05 7.19D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.27D-07 4.91D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.96D-09 4.32D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.10D-11 6.15D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.98D-13 4.38D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.21D-15 3.17D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.09D-15 4.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      123.35 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 14:19:12 2021, MaxMem=  4294967296 cpu:     16861.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Sun Jul 25 14:19:13 2021, MaxMem=  4294967296 cpu:        10.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 14:19:13 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 14:22:48 2021, MaxMem=  4294967296 cpu:      3434.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.15241018D-01-2.17670549D+00-8.31655493D-01
 Polarizability= 1.47876088D+02 1.87996674D+00 1.18632908D+02
                -5.56748640D+00 2.50173715D+00 1.03526364D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000776    0.000000073    0.000000025
      2        6           0.000000133   -0.000000415   -0.000000083
      3        6          -0.000000116   -0.000000325   -0.000000027
      4        1          -0.000000074   -0.000000249   -0.000000109
      5        1          -0.000000068   -0.000000231   -0.000000081
      6        1          -0.000000042   -0.000000216   -0.000000140
      7        7          -0.000000226   -0.000000044   -0.000000085
      8        1           0.000000085   -0.000000245   -0.000000058
      9        1           0.000000016   -0.000000159   -0.000000132
     10        1          -0.000000057   -0.000000222   -0.000000160
     11        8          -0.000000344   -0.000000040   -0.000000173
     12        1           0.000000071   -0.000000107   -0.000000083
     13        8          -0.000000150   -0.000000079    0.000000547
     14       29           0.000000721   -0.000000604    0.000000726
     15       17           0.000000107    0.000001471   -0.000000658
     16        6           0.000002227    0.000000858   -0.000000460
     17        6          -0.000000662   -0.000000536   -0.000000527
     18        6           0.000000360    0.000000484   -0.000000851
     19        1          -0.000000068    0.000000227    0.000000198
     20        1           0.000000123    0.000000202    0.000000121
     21        1           0.000000085    0.000000095    0.000000219
     22        7           0.000001245    0.000002318    0.000002171
     23        1           0.000000400    0.000000333    0.000000119
     24        1          -0.000001073   -0.000000389   -0.000000940
     25        1           0.000000306   -0.000000761    0.000000656
     26        8           0.000000123    0.000000475    0.000000062
     27        1          -0.000000146    0.000000140    0.000000166
     28        8          -0.000003750   -0.000002054   -0.000000444
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000003750 RMS     0.000000757
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 14:22:49 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002741 RMS     0.000000439
 Search for a local minimum.
 Step number   5 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .43882D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.12D-07 DEPred=-2.13D-07 R= 9.97D-01
 Trust test= 9.97D-01 RLast= 1.82D-02 DXMaxT set to 8.49D-01
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00025   0.00162   0.00216   0.00268   0.00288
     Eigenvalues ---    0.00297   0.00598   0.01039   0.01168   0.01305
     Eigenvalues ---    0.02172   0.02504   0.02754   0.02923   0.03404
     Eigenvalues ---    0.03522   0.03689   0.03847   0.04015   0.04223
     Eigenvalues ---    0.04613   0.04760   0.04792   0.04813   0.04845
     Eigenvalues ---    0.04885   0.04992   0.05549   0.05752   0.05844
     Eigenvalues ---    0.06209   0.06626   0.07312   0.07751   0.09023
     Eigenvalues ---    0.10113   0.12656   0.13026   0.13197   0.13312
     Eigenvalues ---    0.13533   0.14074   0.15469   0.15940   0.16096
     Eigenvalues ---    0.16545   0.17808   0.18498   0.20275   0.21054
     Eigenvalues ---    0.24528   0.25307   0.26474   0.29937   0.30335
     Eigenvalues ---    0.31417   0.33778   0.34145   0.35748   0.35821
     Eigenvalues ---    0.35905   0.35997   0.36001   0.36298   0.36563
     Eigenvalues ---    0.36747   0.37229   0.47046   0.47157   0.47575
     Eigenvalues ---    0.47812   0.51204   0.52508   0.55836   0.57004
     Eigenvalues ---    0.82149   0.84578   0.92436
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2
 RFO step:  Lambda=-8.09223769D-11.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  2.57D-04 SmlDif=  1.00D-05
 RMS Error=  0.2670036869D-05 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.04994   -0.04964   -0.00040    0.00010
 Iteration  1 RMS(Cart)=  0.00017603 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 7.06D-04 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88308   0.00000   0.00000   0.00000   0.00000   2.88308
    R2        2.47628   0.00000   0.00000   0.00000   0.00000   2.47627
    R3        2.28477   0.00000   0.00000   0.00000   0.00000   2.28478
    R4        2.88123   0.00000   0.00000   0.00000   0.00000   2.88123
    R5        2.78296   0.00000   0.00000   0.00000   0.00000   2.78295
    R6        2.05919   0.00000   0.00000   0.00000   0.00000   2.05919
    R7        2.05051   0.00000   0.00000   0.00000   0.00000   2.05051
    R8        2.05420   0.00000   0.00000   0.00000   0.00000   2.05420
    R9        2.05420   0.00000   0.00000   0.00000   0.00000   2.05420
   R10        1.91219   0.00000   0.00000   0.00000   0.00000   1.91219
   R11        1.90974   0.00000   0.00000   0.00000   0.00000   1.90974
   R12        3.85390   0.00000  -0.00001   0.00000  -0.00001   3.85390
   R13        1.80889   0.00000   0.00000   0.00000   0.00000   1.80889
   R14        4.17924   0.00000   0.00001   0.00000   0.00001   4.17925
   R15        3.84716   0.00000   0.00000   0.00001   0.00001   3.84717
   R16        3.94370   0.00000   0.00006  -0.00002   0.00004   3.94374
   R17        2.85923   0.00000   0.00000   0.00000   0.00000   2.85923
   R18        2.45885   0.00000   0.00000   0.00000   0.00000   2.45885
   R19        2.30604   0.00000   0.00000   0.00000  -0.00001   2.30603
   R20        2.87991   0.00000   0.00000   0.00000   0.00000   2.87991
   R21        2.77851   0.00000   0.00000   0.00000   0.00001   2.77852
   R22        2.05781   0.00000   0.00000   0.00000   0.00000   2.05781
   R23        2.05448   0.00000   0.00000   0.00000   0.00000   2.05448
   R24        2.05011   0.00000   0.00000   0.00000   0.00000   2.05011
   R25        2.04727   0.00000   0.00000   0.00000   0.00000   2.04727
   R26        1.91199   0.00000   0.00000   0.00000   0.00000   1.91199
   R27        1.90881   0.00000   0.00000   0.00000   0.00000   1.90881
   R28        1.81933   0.00000   0.00000   0.00000   0.00000   1.81933
    A1        2.07339   0.00000   0.00000   0.00000   0.00000   2.07340
    A2        2.11970   0.00000   0.00000   0.00000   0.00000   2.11970
    A3        2.08961   0.00000   0.00000   0.00000   0.00000   2.08961
    A4        1.99751   0.00000   0.00000   0.00000   0.00000   1.99751
    A5        1.87623   0.00000   0.00000   0.00000   0.00000   1.87623
    A6        1.83563   0.00000   0.00000   0.00000   0.00000   1.83563
    A7        1.97232   0.00000   0.00000   0.00000   0.00000   1.97232
    A8        1.91936   0.00000   0.00000   0.00000   0.00000   1.91936
    A9        1.85240   0.00000   0.00000   0.00000   0.00000   1.85240
   A10        1.91299   0.00000   0.00000   0.00000   0.00000   1.91299
   A11        1.95185   0.00000   0.00000   0.00000   0.00000   1.95185
   A12        1.95774   0.00000   0.00000   0.00000   0.00000   1.95774
   A13        1.89257   0.00000   0.00000   0.00000   0.00000   1.89257
   A14        1.85179   0.00000   0.00000   0.00000   0.00000   1.85179
   A15        1.89317   0.00000   0.00000   0.00000   0.00000   1.89318
   A16        1.93252   0.00000   0.00000   0.00000   0.00000   1.93252
   A17        1.90768   0.00000   0.00001   0.00000   0.00000   1.90769
   A18        1.91050   0.00000   0.00001  -0.00001   0.00000   1.91051
   A19        1.87851   0.00000   0.00000   0.00000   0.00000   1.87851
   A20        1.94914   0.00000   0.00000   0.00000   0.00000   1.94914
   A21        1.88426   0.00000  -0.00002   0.00001  -0.00001   1.88425
   A22        1.98943   0.00000   0.00000   0.00000   0.00000   1.98943
   A23        1.62538   0.00000   0.00000   0.00000   0.00000   1.62538
   A24        1.64612   0.00000   0.00001   0.00000   0.00000   1.64612
   A25        1.65880   0.00000   0.00000   0.00000   0.00000   1.65880
   A26        1.39329   0.00000   0.00000   0.00001   0.00001   1.39330
   A27        1.99629   0.00000  -0.00001   0.00000  -0.00001   1.99628
   A28        2.14380   0.00000   0.00001   0.00001   0.00002   2.14381
   A29        2.14278   0.00000   0.00000   0.00000   0.00000   2.14278
   A30        1.97102   0.00000  -0.00001  -0.00001  -0.00002   1.97100
   A31        1.87330   0.00000   0.00001   0.00001   0.00002   1.87332
   A32        1.83199   0.00000   0.00001   0.00000   0.00001   1.83200
   A33        1.98293   0.00000  -0.00001   0.00000  -0.00002   1.98291
   A34        1.90828   0.00000   0.00000   0.00000   0.00000   1.90827
   A35        1.88868   0.00000   0.00001   0.00001   0.00001   1.88869
   A36        1.93873   0.00000   0.00000   0.00000   0.00000   1.93873
   A37        1.91097   0.00000   0.00000   0.00000   0.00000   1.91097
   A38        1.93390   0.00000   0.00000   0.00000   0.00000   1.93390
   A39        1.89514   0.00000   0.00000   0.00000   0.00000   1.89514
   A40        1.89173   0.00000   0.00000   0.00000   0.00000   1.89173
   A41        1.89234   0.00000   0.00000   0.00000   0.00000   1.89234
   A42        1.98329   0.00000   0.00002   0.00000   0.00003   1.98331
   A43        1.85816   0.00000  -0.00003   0.00000  -0.00003   1.85813
   A44        1.87563   0.00000   0.00001  -0.00001   0.00000   1.87563
   A45        1.94676   0.00000   0.00000   0.00000  -0.00001   1.94675
   A46        1.94604   0.00000  -0.00001   0.00000  -0.00001   1.94604
   A47        1.84615   0.00000   0.00001   0.00001   0.00002   1.84617
   A48        1.94034   0.00000   0.00000   0.00000   0.00000   1.94034
   A49        1.98397   0.00000   0.00000   0.00000   0.00000   1.98397
   A50        3.03941   0.00000   0.00001   0.00000   0.00001   3.03943
   A51        3.05209   0.00000   0.00000   0.00001   0.00001   3.05211
   A52        3.01944   0.00000   0.00001  -0.00003  -0.00002   3.01942
   A53        2.71572   0.00000  -0.00017   0.00000  -0.00017   2.71555
    D1        0.68442   0.00000   0.00000  -0.00001   0.00000   0.68442
    D2        2.89062   0.00000   0.00000   0.00000   0.00000   2.89062
    D3       -1.42394   0.00000   0.00001  -0.00001   0.00000  -1.42394
    D4       -2.49059   0.00000   0.00000  -0.00001  -0.00001  -2.49060
    D5       -0.28439   0.00000   0.00000  -0.00001   0.00000  -0.28439
    D6        1.68423   0.00000   0.00001  -0.00001   0.00000   1.68423
    D7       -0.04055   0.00000   0.00000   0.00000   0.00000  -0.04055
    D8        3.13387   0.00000   0.00000   0.00000   0.00000   3.13387
    D9        3.09196   0.00000   0.00000   0.00000   0.00000   3.09196
   D10        0.99251   0.00000   0.00000   0.00000   0.00000   0.99251
   D11       -1.13902   0.00000   0.00001   0.00000   0.00000  -1.13902
   D12        0.93651   0.00000   0.00000   0.00000   0.00000   0.93651
   D13       -1.16294   0.00000   0.00001   0.00000   0.00000  -1.16294
   D14        2.98872   0.00000   0.00001   0.00000   0.00000   2.98872
   D15       -1.12984   0.00000   0.00000   0.00000   0.00000  -1.12984
   D16        3.05390   0.00000   0.00000   0.00000   0.00000   3.05390
   D17        0.92237   0.00000   0.00000   0.00000   0.00000   0.92237
   D18       -1.47866   0.00000  -0.00005   0.00002  -0.00003  -1.47869
   D19        2.73804   0.00000  -0.00005   0.00002  -0.00003   2.73801
   D20        0.67761   0.00000  -0.00004   0.00002  -0.00002   0.67758
   D21        0.74232   0.00000  -0.00005   0.00003  -0.00003   0.74230
   D22       -1.32416   0.00000  -0.00005   0.00003  -0.00003  -1.32419
   D23        2.89859   0.00000  -0.00004   0.00002  -0.00002   2.89857
   D24        2.84726   0.00000  -0.00005   0.00003  -0.00003   2.84723
   D25        0.78077   0.00000  -0.00005   0.00003  -0.00003   0.78074
   D26       -1.27966   0.00000  -0.00004   0.00002  -0.00002  -1.27968
   D27        1.35535   0.00000   0.00012  -0.00003   0.00009   1.35544
   D28       -2.19784   0.00000  -0.00005  -0.00002  -0.00007  -2.19791
   D29       -2.78139   0.00000   0.00013  -0.00003   0.00009  -2.78130
   D30       -0.05140   0.00000  -0.00004  -0.00003  -0.00007  -0.05147
   D31       -0.71964   0.00000   0.00011  -0.00003   0.00009  -0.71955
   D32        2.01036   0.00000  -0.00006  -0.00002  -0.00008   2.01028
   D33       -1.90789   0.00000  -0.00018  -0.00008  -0.00026  -1.90816
   D34        2.21716   0.00000  -0.00018  -0.00009  -0.00027   2.21689
   D35        0.21084   0.00000  -0.00017  -0.00010  -0.00026   0.21057
   D36        0.19144   0.00000  -0.00017  -0.00009  -0.00026   0.19118
   D37       -1.96669   0.00000  -0.00017  -0.00010  -0.00027  -1.96696
   D38        2.31017   0.00000  -0.00016  -0.00011  -0.00026   2.30991
   D39        2.26622   0.00000  -0.00018  -0.00008  -0.00026   2.26595
   D40        0.10809   0.00000  -0.00018  -0.00009  -0.00027   0.10782
   D41       -1.89824   0.00000  -0.00017  -0.00009  -0.00027  -1.89850
   D42        2.97669   0.00000  -0.00030  -0.00006  -0.00036   2.97633
   D43        0.82682   0.00000  -0.00029  -0.00006  -0.00035   0.82647
   D44       -1.14483   0.00000  -0.00029  -0.00007  -0.00036  -1.14518
   D45        0.26098   0.00000  -0.00013  -0.00007  -0.00020   0.26078
   D46       -1.88889   0.00000  -0.00012  -0.00007  -0.00019  -1.88908
   D47        2.42264   0.00000  -0.00012  -0.00007  -0.00019   2.42245
   D48        2.83704   0.00000   0.00010   0.00001   0.00011   2.83715
   D49       -0.18240   0.00000   0.00010   0.00004   0.00014  -0.18227
   D50       -0.82341   0.00000  -0.00007  -0.00005  -0.00013  -0.82354
   D51       -3.02237   0.00000  -0.00006  -0.00005  -0.00010  -3.02247
   D52        1.25400   0.00000  -0.00008  -0.00006  -0.00013   1.25387
   D53        2.34448   0.00000  -0.00008  -0.00006  -0.00014   2.34434
   D54        0.14552   0.00000  -0.00006  -0.00005  -0.00012   0.14541
   D55       -1.86129   0.00000  -0.00008  -0.00006  -0.00015  -1.86144
   D56       -3.10513   0.00000  -0.00001  -0.00001  -0.00002  -3.10515
   D57        0.01018   0.00000  -0.00001   0.00000  -0.00001   0.01018
   D58        0.06710   0.00000  -0.00004   0.00000  -0.00004   0.06706
   D59       -3.04601   0.00000  -0.00005  -0.00001  -0.00006  -3.04606
   D60       -1.08820   0.00000  -0.00001   0.00000  -0.00001  -1.08821
   D61        3.10205   0.00000  -0.00001   0.00000  -0.00001   3.10204
   D62        1.01561   0.00000  -0.00001   0.00000  -0.00001   1.01560
   D63        1.05064   0.00000  -0.00001  -0.00001  -0.00002   1.05063
   D64       -1.04229   0.00000  -0.00001  -0.00001  -0.00002  -1.04231
   D65       -3.12874   0.00000  -0.00001  -0.00001  -0.00001  -3.12875
   D66       -3.12084   0.00000  -0.00001   0.00000  -0.00001  -3.12085
   D67        1.06941   0.00000  -0.00001   0.00000  -0.00001   1.06940
   D68       -1.01704   0.00000  -0.00001   0.00000  -0.00001  -1.01704
   D69       -0.28675   0.00000   0.00014   0.00008   0.00022  -0.28654
   D70        1.81381   0.00000   0.00011   0.00008   0.00020   1.81401
   D71       -2.40967   0.00000   0.00011   0.00009   0.00021  -2.40947
   D72       -2.47860   0.00000   0.00015   0.00009   0.00024  -2.47836
   D73       -0.37803   0.00000   0.00013   0.00010   0.00022  -0.37781
   D74        1.68167   0.00000   0.00013   0.00010   0.00023   1.68190
   D75        1.68193   0.00000   0.00015   0.00009   0.00025   1.68217
   D76       -2.50069   0.00000   0.00013   0.00009   0.00022  -2.50047
   D77       -0.44099   0.00000   0.00013   0.00010   0.00023  -0.44076
         Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000706     0.001800     YES
 RMS     Displacement     0.000176     0.001200     YES
 Predicted change in Energy=-5.631514D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5257         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3104         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2091         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5247         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4727         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0897         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0851         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.087          -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.087          -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0119         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0106         -DE/DX =    0.0                 !
 ! R12   R(7,14)                 2.0394         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9572         -DE/DX =    0.0                 !
 ! R14   R(14,15)                2.2116         -DE/DX =    0.0                 !
 ! R15   R(14,22)                2.0358         -DE/DX =    0.0                 !
 ! R16   R(14,28)                2.0869         -DE/DX =    0.0                 !
 ! R17   R(16,17)                1.513          -DE/DX =    0.0                 !
 ! R18   R(16,26)                1.3012         -DE/DX =    0.0                 !
 ! R19   R(16,28)                1.2203         -DE/DX =    0.0                 !
 ! R20   R(17,18)                1.524          -DE/DX =    0.0                 !
 ! R21   R(17,22)                1.4703         -DE/DX =    0.0                 !
 ! R22   R(17,23)                1.0889         -DE/DX =    0.0                 !
 ! R23   R(18,19)                1.0872         -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.0849         -DE/DX =    0.0                 !
 ! R25   R(18,21)                1.0834         -DE/DX =    0.0                 !
 ! R26   R(22,24)                1.0118         -DE/DX =    0.0                 !
 ! R27   R(22,25)                1.0101         -DE/DX =    0.0                 !
 ! R28   R(26,27)                0.9627         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             118.7967         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             121.45           -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            119.7257         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              114.4489         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              107.5003         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              105.174          -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.0054         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.9711         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              106.1345         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              109.6063         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              111.8328         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              112.1702         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.4365         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              106.0999         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.4709         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              110.7251         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.3022         -DE/DX =    0.0                 !
 ! A18   A(2,7,14)             109.4637         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             107.6305         -DE/DX =    0.0                 !
 ! A20   A(9,7,14)             111.6775         -DE/DX =    0.0                 !
 ! A21   A(10,7,14)            107.9602         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            113.9861         -DE/DX =    0.0                 !
 ! A23   A(7,14,15)             93.1273         -DE/DX =    0.0                 !
 ! A24   A(7,14,28)             94.3156         -DE/DX =    0.0                 !
 ! A25   A(15,14,22)            95.0422         -DE/DX =    0.0                 !
 ! A26   A(22,14,28)            79.8298         -DE/DX =    0.0                 !
 ! A27   A(17,16,26)           114.3789         -DE/DX =    0.0                 !
 ! A28   A(17,16,28)           122.8306         -DE/DX =    0.0                 !
 ! A29   A(26,16,28)           122.7725         -DE/DX =    0.0                 !
 ! A30   A(16,17,18)           112.9312         -DE/DX =    0.0                 !
 ! A31   A(16,17,22)           107.3322         -DE/DX =    0.0                 !
 ! A32   A(16,17,23)           104.9651         -DE/DX =    0.0                 !
 ! A33   A(18,17,22)           113.6135         -DE/DX =    0.0                 !
 ! A34   A(18,17,23)           109.3361         -DE/DX =    0.0                 !
 ! A35   A(22,17,23)           108.2133         -DE/DX =    0.0                 !
 ! A36   A(17,18,19)           111.0809         -DE/DX =    0.0                 !
 ! A37   A(17,18,20)           109.4903         -DE/DX =    0.0                 !
 ! A38   A(17,18,21)           110.8044         -DE/DX =    0.0                 !
 ! A39   A(19,18,20)           108.5833         -DE/DX =    0.0                 !
 ! A40   A(19,18,21)           108.3881         -DE/DX =    0.0                 !
 ! A41   A(20,18,21)           108.423          -DE/DX =    0.0                 !
 ! A42   A(14,22,17)           113.6341         -DE/DX =    0.0                 !
 ! A43   A(14,22,24)           106.4645         -DE/DX =    0.0                 !
 ! A44   A(14,22,25)           107.4659         -DE/DX =    0.0                 !
 ! A45   A(17,22,24)           111.541          -DE/DX =    0.0                 !
 ! A46   A(17,22,25)           111.5001         -DE/DX =    0.0                 !
 ! A47   A(24,22,25)           105.7767         -DE/DX =    0.0                 !
 ! A48   A(16,26,27)           111.1731         -DE/DX =    0.0                 !
 ! A49   A(14,28,16)           113.6732         -DE/DX =    0.0                 !
 ! A50   L(7,14,22,28,-1)      174.1454         -DE/DX =    0.0                 !
 ! A51   L(15,14,28,22,-1)     174.872          -DE/DX =    0.0                 !
 ! A52   L(7,14,22,28,-2)      173.0013         -DE/DX =    0.0                 !
 ! A53   L(15,14,28,22,-2)     155.5991         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            39.2146         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           165.6205         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)           -81.5856         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)          -142.7003         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -16.2944         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)            96.4995         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)           -2.3234         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)         179.5576         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)            177.156          -DE/DX =    0.0                 !
 ! D10   D(1,2,3,5)             56.8665         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,6)            -65.261          -DE/DX =    0.0                 !
 ! D12   D(7,2,3,4)             53.6578         -DE/DX =    0.0                 !
 ! D13   D(7,2,3,5)            -66.6316         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,6)            171.2408         -DE/DX =    0.0                 !
 ! D15   D(8,2,3,4)            -64.735          -DE/DX =    0.0                 !
 ! D16   D(8,2,3,5)            174.9755         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,6)             52.848          -DE/DX =    0.0                 !
 ! D18   D(1,2,7,9)            -84.7211         -DE/DX =    0.0                 !
 ! D19   D(1,2,7,10)           156.8779         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,14)            38.824          -DE/DX =    0.0                 !
 ! D21   D(3,2,7,9)             42.532          -DE/DX =    0.0                 !
 ! D22   D(3,2,7,10)           -75.869          -DE/DX =    0.0                 !
 ! D23   D(3,2,7,14)           166.0771         -DE/DX =    0.0                 !
 ! D24   D(8,2,7,9)            163.1358         -DE/DX =    0.0                 !
 ! D25   D(8,2,7,10)            44.7348         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,14)           -73.3191         -DE/DX =    0.0                 !
 ! D27   D(2,7,14,15)           77.656          -DE/DX =    0.0                 !
 ! D28   D(2,7,14,28)         -125.9267         -DE/DX =    0.0                 !
 ! D29   D(9,7,14,15)         -159.362          -DE/DX =    0.0                 !
 ! D30   D(9,7,14,28)           -2.9448         -DE/DX =    0.0                 !
 ! D31   D(10,7,14,15)         -41.2321         -DE/DX =    0.0                 !
 ! D32   D(10,7,14,28)         115.1851         -DE/DX =    0.0                 !
 ! D33   D(2,7,22,17)         -109.3143         -DE/DX =    0.0                 !
 ! D34   D(2,7,22,24)          127.0341         -DE/DX =    0.0                 !
 ! D35   D(2,7,22,25)           12.0802         -DE/DX =    0.0                 !
 ! D36   D(9,7,22,17)           10.9686         -DE/DX =    0.0                 !
 ! D37   D(9,7,22,24)         -112.683          -DE/DX =    0.0                 !
 ! D38   D(9,7,22,25)          132.363          -DE/DX =    0.0                 !
 ! D39   D(10,7,22,17)         129.8446         -DE/DX =    0.0                 !
 ! D40   D(10,7,22,24)           6.1931         -DE/DX =    0.0                 !
 ! D41   D(10,7,22,25)        -108.7609         -DE/DX =    0.0                 !
 ! D42   D(15,14,22,17)        170.5519         -DE/DX =    0.0                 !
 ! D43   D(15,14,22,24)         47.3735         -DE/DX =    0.0                 !
 ! D44   D(15,14,22,25)        -65.5939         -DE/DX =    0.0                 !
 ! D45   D(28,14,22,17)         14.9528         -DE/DX =    0.0                 !
 ! D46   D(28,14,22,24)       -108.2256         -DE/DX =    0.0                 !
 ! D47   D(28,14,22,25)        138.807          -DE/DX =    0.0                 !
 ! D48   D(7,14,28,16)         162.5505         -DE/DX =    0.0                 !
 ! D49   D(22,14,28,16)        -10.4508         -DE/DX =    0.0                 !
 ! D50   D(26,16,17,18)        -47.1781         -DE/DX =    0.0                 !
 ! D51   D(26,16,17,22)       -173.1688         -DE/DX =    0.0                 !
 ! D52   D(26,16,17,23)         71.8491         -DE/DX =    0.0                 !
 ! D53   D(28,16,17,18)        134.3286         -DE/DX =    0.0                 !
 ! D54   D(28,16,17,22)          8.3379         -DE/DX =    0.0                 !
 ! D55   D(28,16,17,23)       -106.6442         -DE/DX =    0.0                 !
 ! D56   D(17,16,26,27)       -177.9108         -DE/DX =    0.0                 !
 ! D57   D(28,16,26,27)          0.5835         -DE/DX =    0.0                 !
 ! D58   D(17,16,28,14)          3.8446         -DE/DX =    0.0                 !
 ! D59   D(26,16,28,14)       -174.5232         -DE/DX =    0.0                 !
 ! D60   D(16,17,18,19)        -62.3491         -DE/DX =    0.0                 !
 ! D61   D(16,17,18,20)        177.7344         -DE/DX =    0.0                 !
 ! D62   D(16,17,18,21)         58.1899         -DE/DX =    0.0                 !
 ! D63   D(22,17,18,19)         60.1974         -DE/DX =    0.0                 !
 ! D64   D(22,17,18,20)        -59.7191         -DE/DX =    0.0                 !
 ! D65   D(22,17,18,21)       -179.2636         -DE/DX =    0.0                 !
 ! D66   D(23,17,18,19)       -178.811          -DE/DX =    0.0                 !
 ! D67   D(23,17,18,20)         61.2726         -DE/DX =    0.0                 !
 ! D68   D(23,17,18,21)        -58.2719         -DE/DX =    0.0                 !
 ! D69   D(16,17,22,14)        -16.4298         -DE/DX =    0.0                 !
 ! D70   D(16,17,22,24)        103.9239         -DE/DX =    0.0                 !
 ! D71   D(16,17,22,25)       -138.064          -DE/DX =    0.0                 !
 ! D72   D(18,17,22,14)       -142.0135         -DE/DX =    0.0                 !
 ! D73   D(18,17,22,24)        -21.6597         -DE/DX =    0.0                 !
 ! D74   D(18,17,22,25)         96.3524         -DE/DX =    0.0                 !
 ! D75   D(23,17,22,14)         96.3672         -DE/DX =    0.0                 !
 ! D76   D(23,17,22,24)       -143.279          -DE/DX =    0.0                 !
 ! D77   D(23,17,22,25)        -25.2669         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   27       0.244 Angstoms.
 Leave Link  103 at Sun Jul 25 14:22:50 2021, MaxMem=  4294967296 cpu:        27.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.067904   -0.749121    0.990223
      2          6           0        2.697794   -0.206441   -0.288984
      3          6           0        3.887867   -1.012503   -0.797554
      4          1           0        4.241484   -0.589487   -1.732123
      5          1           0        3.627408   -2.053960   -0.968357
      6          1           0        4.730841   -0.976256   -0.112189
      7          7           0        1.624604   -0.071664   -1.288422
      8          1           0        3.012520    0.807621   -0.043990
      9          1           0        1.468660   -0.949482   -1.766993
     10          1           0        1.897778    0.610744   -1.981957
     11          8           0        2.851297   -1.222123    1.928138
     12          1           0        3.780835   -1.213512    1.699745
     13          8           0        0.872152   -0.719116    1.166519
     14         29           0       -0.071457    0.601520   -0.377740
     15         17           0        0.660373    2.686456   -0.285791
     16          6           0       -2.308103   -1.094813   -0.474226
     17          6           0       -2.739227   -0.155258    0.630608
     18          6           0       -4.197560    0.271075    0.512158
     19          1           0       -4.370297    0.822123   -0.408972
     20          1           0       -4.457482    0.908772    1.350448
     21          1           0       -4.852713   -0.591687    0.522246
     22          7           0       -1.795058    0.971821    0.640433
     23          1           0       -2.602735   -0.721628    1.550606
     24          1           0       -2.201137    1.800250    0.225092
     25          1           0       -1.540566    1.233367    1.582309
     26          8           0       -3.133336   -2.075689   -0.697624
     27          1           0       -2.799410   -2.661380   -1.384895
     28          8           0       -1.260342   -0.960895   -1.085294
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525659   0.000000
     3  C    2.564719   1.524682   0.000000
     4  H    3.487277   2.147638   1.085083   0.000000
     5  H    2.823242   2.176938   1.087035   1.762132   0.000000
     6  H    2.891045   2.181090   1.087035   1.735870   1.764096
     7  N    2.418199   1.472677   2.499697   2.704269   2.836046
     8  H    2.094121   1.089677   2.155677   2.512380   3.069396
     9  H    2.828689   2.060920   2.606980   2.796313   2.553015
    10  H    3.272923   2.043030   2.828108   2.644981   3.334614
    11  O    1.310389   2.443523   2.923664   3.966151   3.111910
    12  H    1.911338   2.478349   2.507661   3.518426   2.801546
    13  O    1.209051   2.390459   3.610845   4.446496   3.732418
    14  Cu   2.876181   2.886075   4.296226   4.674859   4.591514
    15  Cl   3.925880   3.538353   4.935678   5.064388   5.633891
    16  C    4.627477   5.087487   6.204946   6.688403   6.032778
    17  C    4.857005   5.514478   6.833220   7.382505   6.833432
    18  C    6.365955   6.958143   8.290781   8.774669   8.296254
    19  H    6.773255   7.143546   8.468419   8.826446   8.517514
    20  H    6.742331   7.424919   8.828934   9.349815   8.917404
    21  H    6.938208   7.603727   8.849672   9.369450   8.733418
    22  N    4.243403   4.736859   6.188779   6.671322   6.414569
    23  H    4.704216   5.634280   6.908428   7.591910   6.850909
    24  H    5.030848   5.318892   6.784789   7.144851   7.088807
    25  H    4.159553   4.851647   6.338420   6.909439   6.634785
    26  O    5.626856   6.137031   7.101946   7.593876   6.766197
    27  H    5.743576   6.119395   6.912556   7.347618   6.468883
    28  O    3.928083   4.107329   5.156502   5.552154   5.009846
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.442458   0.000000
     8  H    2.477801   2.061083   0.000000
     9  H    3.657994   1.011885   2.905108   0.000000
    10  H    3.747112   1.010592   2.244354   1.632378   0.000000
    11  O    2.784973   3.629681   2.834633   3.954745   4.422379
    12  H    2.059589   3.857757   2.777751   4.175421   4.519816
    13  O    4.073169   2.648040   2.894380   3.002397   3.568380
    14  Cu   5.061814   2.039398   3.108823   2.589902   2.539977
    15  Cl   5.478531   3.089051   3.020112   4.008407   2.952410
    16  C    7.049245   4.144386   5.666867   3.994534   4.782427
    17  C    7.551669   4.767881   5.870674   4.907708   5.377180
    18  C    9.036702   6.103864   7.251374   6.228189   6.594629
    19  H    9.281863   6.124633   7.391847   6.251098   6.465890
    20  H    9.493047   6.701990   7.599712   6.949152   7.182136
    21  H    9.612227   6.745708   8.008781   6.732636   7.299726
    22  N    6.851920   4.062442   4.858827   4.487645   4.543605
    23  H    7.524032   5.133510   6.034271   5.256866   5.874422
    24  H    7.474963   4.520076   5.314126   4.999684   4.804903
    25  H    6.861801   4.467942   4.853524   5.003808   4.991379
    26  O    7.962209   5.196456   6.819990   4.856981   5.846242
    27  H    7.820748   5.127166   6.900037   4.614435   5.755593
    28  O    6.069715   3.025708   4.740180   2.812880   3.639750
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957225   0.000000
    13  O    2.179471   2.998199   0.000000
    14  Cu   4.145508   4.738189   2.240360   0.000000
    15  Cl   4.997861   5.374884   3.708365   2.211557   0.000000
    16  C    5.692711   6.466483   3.598223   2.808815   4.810962
    17  C    5.837443   6.691350   3.694211   2.950674   4.524644
    18  C    7.343093   8.201777   5.206788   4.233891   5.483640
    19  H    7.860817   8.662070   5.686903   4.304610   5.366429
    20  H    7.634965   8.514457   5.575737   4.724220   5.659495
    21  H    7.856573   8.735635   5.762413   5.009404   6.464771
    22  N    5.297187   6.081809   3.201568   2.035829   3.134806
    23  H    5.489944   6.404230   3.496050   3.446245   5.063128
    24  H    6.128800   6.858670   4.083943   2.517121   3.038849
    25  H    5.043559   5.858184   3.131498   2.529685   3.231934
    26  O    6.590829   7.368615   4.621607   4.079814   6.102447
    27  H    6.706573   7.410192   4.874676   4.370652   6.463549
    28  O    5.104368   5.764869   3.110731   2.086917   4.198990
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513040   0.000000
    18  C    2.531531   1.523983   0.000000
    19  H    2.816301   2.167116   1.087186   0.000000
    20  H    3.458847   2.145398   1.084873   1.763709   0.000000
    21  H    2.778693   2.160795   1.083368   1.760327   1.758836
    22  N    2.403467   1.470326   2.505896   2.784873   2.756193
    23  H    2.079909   1.088945   2.146462   3.057351   2.477571
    24  H    2.980248   2.068331   2.531104   2.462524   2.674369
    25  H    3.199824   2.066592   3.021729   3.484494   2.944066
    26  O    1.301167   2.368032   2.846655   3.163971   3.854215
    27  H    1.877453   3.216600   3.762037   3.943971   4.793463
    28  O    1.220303   2.404261   3.563264   3.648066   4.432855
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.436245   0.000000
    23  H    2.477259   2.085312   0.000000
    24  H    3.583367   1.011782   2.877175   0.000000
    25  H    3.927452   1.010101   2.225133   1.612374   0.000000
    26  O    2.578100   3.587297   2.677603   4.091858   4.322599
    27  H    3.483801   4.279114   3.523986   4.780808   5.055496
    28  O    3.952927   2.645647   2.967698   3.197832   3.465461
                   26         27         28
    26  O    0.000000
    27  H    0.962747   0.000000
    28  O    2.213856   2.313036   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.57D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.084081   -0.880756    0.965881
      2          6           0        2.701772   -0.252375   -0.279603
      3          6           0        3.884732   -1.023305   -0.854866
      4          1           0        4.229499   -0.537586   -1.761850
      5          1           0        3.620254   -2.050189   -1.094045
      6          1           0        4.734883   -1.035449   -0.177563
      7          7           0        1.618514   -0.047702   -1.256044
      8          1           0        3.021228    0.742002    0.031133
      9          1           0        1.455690   -0.890337   -1.792109
     10          1           0        1.885917    0.680351   -1.903910
     11          8           0        2.876186   -1.418212    1.860773
     12          1           0        3.803309   -1.395269    1.623717
     13          8           0        0.890300   -0.861212    1.156428
     14         29           0       -0.066500    0.563765   -0.283429
     15         17           0        0.670757    2.636399   -0.056212
     16          6           0       -2.307694   -1.118705   -0.472604
     17          6           0       -2.725242   -0.256660    0.698644
     18          6           0       -4.183805    0.178905    0.625151
     19          1           0       -4.364945    0.792189   -0.254078
     20          1           0       -4.433593    0.757872    1.507960
     21          1           0       -4.840682   -0.681566    0.582865
     22          7           0       -1.778587    0.865718    0.775903
     23          1           0       -2.580390   -0.885099    1.576075
     24          1           0       -2.187181    1.721311    0.422754
     25          1           0       -1.513723    1.061565    1.730782
     26          8           0       -3.137331   -2.080723   -0.754130
     27          1           0       -2.811856   -2.618289   -1.483493
     28          8           0       -1.266074   -0.944629   -1.084050
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7650203      0.3424267      0.2904439
 Leave Link  202 at Sun Jul 25 14:22:51 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.53248-102.84708 -39.93408 -35.00059 -34.98960
 Alpha  occ. eigenvalues --  -34.96307 -19.92937 -19.91028 -19.88921 -19.85898
 Alpha  occ. eigenvalues --  -15.00751 -15.00603 -10.92329 -10.90397 -10.81208
 Alpha  occ. eigenvalues --  -10.80907 -10.74510 -10.73347  -9.92528  -7.57664
 Alpha  occ. eigenvalues --   -7.57246  -7.57235  -4.91569  -3.37030  -3.34890
 Alpha  occ. eigenvalues --   -3.29523  -1.45016  -1.42450  -1.35256  -1.33289
 Alpha  occ. eigenvalues --   -1.21597  -1.21472  -1.03982  -1.03165  -0.96956
 Alpha  occ. eigenvalues --   -0.93766  -0.92550  -0.87860  -0.87124  -0.80007
 Alpha  occ. eigenvalues --   -0.79038  -0.78549  -0.75597  -0.74239  -0.73567
 Alpha  occ. eigenvalues --   -0.72245  -0.71537  -0.70449  -0.69691  -0.68834
 Alpha  occ. eigenvalues --   -0.67249  -0.66386  -0.65761  -0.65374  -0.64525
 Alpha  occ. eigenvalues --   -0.64381  -0.63054  -0.62703  -0.61276  -0.60541
 Alpha  occ. eigenvalues --   -0.58747  -0.58469  -0.57477  -0.55745  -0.55285
 Alpha  occ. eigenvalues --   -0.54490  -0.53482  -0.51375  -0.45122  -0.44026
 Alpha  occ. eigenvalues --   -0.43902
 Alpha virt. eigenvalues --   -0.12817  -0.11825  -0.10707  -0.09530  -0.09163
 Alpha virt. eigenvalues --   -0.08568  -0.07578  -0.06636  -0.06305  -0.05455
 Alpha virt. eigenvalues --   -0.05058  -0.04850  -0.03879  -0.03651  -0.03228
 Alpha virt. eigenvalues --   -0.03041  -0.02863  -0.01592  -0.01140  -0.00410
 Alpha virt. eigenvalues --    0.00546   0.00559   0.00959   0.01061   0.01311
 Alpha virt. eigenvalues --    0.01486   0.02231   0.02900   0.03181   0.03554
 Alpha virt. eigenvalues --    0.04176   0.04383   0.05162   0.05270   0.05700
 Alpha virt. eigenvalues --    0.05823   0.06097   0.06405   0.06940   0.07335
 Alpha virt. eigenvalues --    0.07342   0.07701   0.08029   0.08234   0.08668
 Alpha virt. eigenvalues --    0.08977   0.09339   0.09783   0.10355   0.10616
 Alpha virt. eigenvalues --    0.11101   0.11320   0.12007   0.12460   0.12920
 Alpha virt. eigenvalues --    0.13512   0.13966   0.14083   0.14821   0.15603
 Alpha virt. eigenvalues --    0.15939   0.16254   0.16601   0.16985   0.17597
 Alpha virt. eigenvalues --    0.18261   0.18749   0.19633   0.20004   0.20450
 Alpha virt. eigenvalues --    0.21083   0.21508   0.21901   0.22490   0.23526
 Alpha virt. eigenvalues --    0.23914   0.24249   0.24981   0.25169   0.25539
 Alpha virt. eigenvalues --    0.25897   0.26818   0.27155   0.28943   0.29427
 Alpha virt. eigenvalues --    0.29650   0.29994   0.30978   0.31485   0.31941
 Alpha virt. eigenvalues --    0.32931   0.33520   0.34554   0.34924   0.35501
 Alpha virt. eigenvalues --    0.35863   0.37755   0.39677   0.41036   0.41796
 Alpha virt. eigenvalues --    0.43061   0.43605   0.46747   0.48076   0.48874
 Alpha virt. eigenvalues --    0.51486   0.54194   0.59408   0.61367   0.62525
 Alpha virt. eigenvalues --    0.64678   0.65206   0.67343   0.67483   0.67939
 Alpha virt. eigenvalues --    0.69192   0.70007   0.70604   0.71171   0.72596
 Alpha virt. eigenvalues --    0.73495   0.74415   0.75518   0.76633   0.78045
 Alpha virt. eigenvalues --    0.78656   0.81069   0.82327   0.85515   0.86566
 Alpha virt. eigenvalues --    0.90396   0.91149   0.91832   0.93150   0.93590
 Alpha virt. eigenvalues --    0.93995   0.95610   0.95939   0.97451   0.98077
 Alpha virt. eigenvalues --    0.98547   0.99072   0.99581   1.01424   1.02717
 Alpha virt. eigenvalues --    1.04433   1.04670   1.05084   1.07105   1.07866
 Alpha virt. eigenvalues --    1.09383   1.09934   1.11109   1.12187   1.14180
 Alpha virt. eigenvalues --    1.14964   1.16402   1.17087   1.17965   1.18952
 Alpha virt. eigenvalues --    1.19884   1.22771   1.24436   1.25213   1.27116
 Alpha virt. eigenvalues --    1.29517   1.30178   1.31369   1.33348   1.33726
 Alpha virt. eigenvalues --    1.34578   1.36072   1.37959   1.39319   1.42024
 Alpha virt. eigenvalues --    1.43169   1.45315   1.48969   1.50725   1.52385
 Alpha virt. eigenvalues --    1.53637   1.55395   1.57115   1.58235   1.59480
 Alpha virt. eigenvalues --    1.62085   1.64287   1.65996   1.67264   1.70319
 Alpha virt. eigenvalues --    1.72740   1.73447   1.76259   1.77687   1.79404
 Alpha virt. eigenvalues --    1.80962   1.81310   1.85016   1.86269   1.86962
 Alpha virt. eigenvalues --    1.87453   1.90088   1.92480   1.93029   1.95680
 Alpha virt. eigenvalues --    1.96656   1.99798   2.00385   2.01861   2.02256
 Alpha virt. eigenvalues --    2.02652   2.03291   2.04277   2.05314   2.07487
 Alpha virt. eigenvalues --    2.11429   2.12855   2.13435   2.14393   2.15251
 Alpha virt. eigenvalues --    2.17811   2.21442   2.24984   2.26376   2.26908
 Alpha virt. eigenvalues --    2.28580   2.29097   2.29319   2.30295   2.31601
 Alpha virt. eigenvalues --    2.33231   2.34371   2.35334   2.37578   2.38256
 Alpha virt. eigenvalues --    2.39854   2.41591   2.42670   2.43318   2.45183
 Alpha virt. eigenvalues --    2.46128   2.47783   2.48729   2.49441   2.50731
 Alpha virt. eigenvalues --    2.52105   2.54678   2.56102   2.57320   2.58642
 Alpha virt. eigenvalues --    2.59621   2.63360   2.63699   2.65668   2.66760
 Alpha virt. eigenvalues --    2.67934   2.69046   2.70134   2.72692   2.73314
 Alpha virt. eigenvalues --    2.74398   2.76463   2.78304   2.82637   2.83652
 Alpha virt. eigenvalues --    2.85410   2.85639   2.88259   2.88605   2.89984
 Alpha virt. eigenvalues --    2.90421   2.92570   2.92952   2.99187   3.00754
 Alpha virt. eigenvalues --    3.05016   3.05527   3.10027   3.11121   3.24080
 Alpha virt. eigenvalues --    3.24825   3.26850   3.28350   3.35984   3.36819
 Alpha virt. eigenvalues --    3.40618   3.41321   3.47104   3.48066   3.49351
 Alpha virt. eigenvalues --    3.51230   3.53371   3.55372   3.56716   3.58000
 Alpha virt. eigenvalues --    3.91371   4.00349   4.07599   4.34325   4.34979
 Alpha virt. eigenvalues --    4.42382   4.48273   4.50620   4.52626   4.55191
 Alpha virt. eigenvalues --    4.58014   4.61797   4.76453   4.76784   4.84330
 Alpha virt. eigenvalues --    4.86851  40.49466
  Beta  occ. eigenvalues -- -325.53208-102.84612 -39.90602 -34.96302 -34.96008
  Beta  occ. eigenvalues --  -34.95498 -19.92933 -19.91029 -19.88800 -19.85888
  Beta  occ. eigenvalues --  -15.00535 -15.00389 -10.92329 -10.90396 -10.81211
  Beta  occ. eigenvalues --  -10.80915 -10.74504 -10.73343  -9.92436  -7.57330
  Beta  occ. eigenvalues --   -7.57191  -7.57183  -4.85226  -3.27391  -3.26487
  Beta  occ. eigenvalues --   -3.26090  -1.44941  -1.42445  -1.35083  -1.33273
  Beta  occ. eigenvalues --   -1.21227  -1.21130  -1.03872  -1.03058  -0.96163
  Beta  occ. eigenvalues --   -0.93730  -0.92528  -0.87835  -0.87020  -0.79780
  Beta  occ. eigenvalues --   -0.78704  -0.78063  -0.74450  -0.73893  -0.72493
  Beta  occ. eigenvalues --   -0.71418  -0.70122  -0.69615  -0.68743  -0.66568
  Beta  occ. eigenvalues --   -0.65528  -0.65133  -0.63540  -0.63012  -0.62789
  Beta  occ. eigenvalues --   -0.62523  -0.61874  -0.61192  -0.60106  -0.58694
  Beta  occ. eigenvalues --   -0.58328  -0.57648  -0.55889  -0.54985  -0.54621
  Beta  occ. eigenvalues --   -0.53884  -0.51407  -0.47795  -0.43739  -0.43609
  Beta virt. eigenvalues --   -0.15623  -0.12760  -0.11776  -0.10694  -0.09519
  Beta virt. eigenvalues --   -0.09133  -0.08543  -0.07566  -0.06622  -0.06254
  Beta virt. eigenvalues --   -0.05425  -0.05050  -0.04822  -0.03863  -0.03638
  Beta virt. eigenvalues --   -0.03220  -0.03005  -0.02854  -0.01583  -0.01065
  Beta virt. eigenvalues --   -0.00399   0.00567   0.00573   0.00973   0.01084
  Beta virt. eigenvalues --    0.01346   0.01533   0.02241   0.02910   0.03199
  Beta virt. eigenvalues --    0.03603   0.04196   0.04404   0.05203   0.05396
  Beta virt. eigenvalues --    0.05802   0.05864   0.06125   0.06413   0.06991
  Beta virt. eigenvalues --    0.07358   0.07376   0.07732   0.08047   0.08251
  Beta virt. eigenvalues --    0.08695   0.09017   0.09459   0.09834   0.10403
  Beta virt. eigenvalues --    0.10645   0.11145   0.11385   0.12033   0.12504
  Beta virt. eigenvalues --    0.12980   0.13555   0.14058   0.14219   0.14902
  Beta virt. eigenvalues --    0.15640   0.15993   0.16281   0.16640   0.17016
  Beta virt. eigenvalues --    0.17682   0.18363   0.18778   0.19676   0.20033
  Beta virt. eigenvalues --    0.20483   0.21119   0.21565   0.21936   0.22512
  Beta virt. eigenvalues --    0.23598   0.23978   0.24324   0.25057   0.25212
  Beta virt. eigenvalues --    0.25587   0.25955   0.26901   0.27249   0.28990
  Beta virt. eigenvalues --    0.29493   0.29714   0.30110   0.31083   0.31512
  Beta virt. eigenvalues --    0.32039   0.32955   0.33600   0.34590   0.34993
  Beta virt. eigenvalues --    0.35582   0.35933   0.37793   0.39744   0.41170
  Beta virt. eigenvalues --    0.41864   0.43271   0.43751   0.46856   0.48218
  Beta virt. eigenvalues --    0.49048   0.51621   0.54717   0.59645   0.61512
  Beta virt. eigenvalues --    0.62782   0.64729   0.65235   0.67397   0.67590
  Beta virt. eigenvalues --    0.67995   0.69298   0.70108   0.70670   0.71221
  Beta virt. eigenvalues --    0.72635   0.73520   0.74515   0.75563   0.76737
  Beta virt. eigenvalues --    0.78561   0.78900   0.81116   0.82388   0.85645
  Beta virt. eigenvalues --    0.86754   0.90534   0.91319   0.92033   0.93311
  Beta virt. eigenvalues --    0.93705   0.94176   0.95764   0.96085   0.97588
  Beta virt. eigenvalues --    0.98180   0.98624   0.99195   0.99762   1.01518
  Beta virt. eigenvalues --    1.02952   1.04553   1.04835   1.05499   1.07223
  Beta virt. eigenvalues --    1.07974   1.09454   1.10087   1.11139   1.12302
  Beta virt. eigenvalues --    1.14304   1.15144   1.16468   1.17202   1.18038
  Beta virt. eigenvalues --    1.19094   1.19942   1.22798   1.24506   1.25316
  Beta virt. eigenvalues --    1.27200   1.29575   1.30277   1.31616   1.33384
  Beta virt. eigenvalues --    1.33807   1.34705   1.36135   1.38086   1.39365
  Beta virt. eigenvalues --    1.42093   1.43256   1.45379   1.49067   1.50890
  Beta virt. eigenvalues --    1.52473   1.53721   1.55568   1.57255   1.58271
  Beta virt. eigenvalues --    1.59587   1.62265   1.64531   1.66081   1.67405
  Beta virt. eigenvalues --    1.70564   1.72893   1.73540   1.76344   1.77753
  Beta virt. eigenvalues --    1.79581   1.81050   1.81460   1.85102   1.86327
  Beta virt. eigenvalues --    1.87043   1.87520   1.90254   1.92591   1.93234
  Beta virt. eigenvalues --    1.95738   1.96931   1.99937   2.00585   2.01944
  Beta virt. eigenvalues --    2.02358   2.02711   2.03361   2.04454   2.05600
  Beta virt. eigenvalues --    2.07640   2.11518   2.12988   2.13544   2.14413
  Beta virt. eigenvalues --    2.15375   2.18428   2.21713   2.25244   2.26515
  Beta virt. eigenvalues --    2.27135   2.28637   2.29491   2.29612   2.30415
  Beta virt. eigenvalues --    2.31840   2.33708   2.34619   2.35818   2.37822
  Beta virt. eigenvalues --    2.38508   2.40168   2.41768   2.43102   2.43478
  Beta virt. eigenvalues --    2.45432   2.46621   2.47890   2.48858   2.49869
  Beta virt. eigenvalues --    2.51076   2.53047   2.55387   2.56460   2.57449
  Beta virt. eigenvalues --    2.58698   2.59840   2.63612   2.64051   2.66291
  Beta virt. eigenvalues --    2.67306   2.68617   2.69354   2.70598   2.72812
  Beta virt. eigenvalues --    2.73430   2.74930   2.76751   2.79471   2.83272
  Beta virt. eigenvalues --    2.84663   2.85629   2.85796   2.88736   2.88947
  Beta virt. eigenvalues --    2.90148   2.90817   2.92951   2.93827   2.99282
  Beta virt. eigenvalues --    3.01092   3.05118   3.05597   3.10108   3.11160
  Beta virt. eigenvalues --    3.24152   3.24881   3.26858   3.28365   3.36106
  Beta virt. eigenvalues --    3.36919   3.40660   3.41366   3.47122   3.48077
  Beta virt. eigenvalues --    3.49366   3.51252   3.53402   3.55404   3.56793
  Beta virt. eigenvalues --    3.58055   3.91988   4.01949   4.09217   4.34391
  Beta virt. eigenvalues --    4.35045   4.42443   4.48307   4.50759   4.52729
  Beta virt. eigenvalues --    4.55276   4.58093   4.61901   4.76476   4.76879
  Beta virt. eigenvalues --    4.84417   4.86924  40.51356
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.868820  -0.745375  -0.209610  -0.025206  -0.011927   0.059138
     2  C   -0.745375   7.164341  -0.139875  -0.071319  -0.006156  -0.097766
     3  C   -0.209610  -0.139875   5.713170   0.466976   0.354251   0.396098
     4  H   -0.025206  -0.071319   0.466976   0.510979  -0.033755  -0.028947
     5  H   -0.011927  -0.006156   0.354251  -0.033755   0.529853  -0.034944
     6  H    0.059138  -0.097766   0.396098  -0.028947  -0.034944   0.577135
     7  N    0.383691  -0.400131  -0.139676  -0.019522   0.003365   0.026910
     8  H   -0.124404   0.426824   0.012776  -0.000962   0.004792  -0.018447
     9  H    0.010748  -0.073397   0.014899  -0.001468  -0.002389   0.000524
    10  H    0.032085  -0.105560  -0.005101  -0.007119   0.005992   0.002367
    11  O    0.269671  -0.016051  -0.016510  -0.000113  -0.001409  -0.000118
    12  H   -0.043369   0.040243  -0.007264   0.006854  -0.006823  -0.000571
    13  O    0.461994  -0.177751  -0.036598  -0.000724   0.001505  -0.002202
    14  Cu  -0.630440   0.367915   0.099649   0.013132   0.005652  -0.010626
    15  Cl   0.003356  -0.081049   0.023895  -0.001658  -0.000185   0.001632
    16  C   -0.007295   0.031057  -0.011370   0.000302  -0.000887  -0.000072
    17  C    0.002343  -0.005403   0.006119  -0.000206   0.000087  -0.000010
    18  C    0.000516   0.002517  -0.000656   0.000023  -0.000019  -0.000049
    19  H   -0.000604  -0.000198   0.000097  -0.000003   0.000004  -0.000002
    20  H   -0.000734   0.000518   0.000073  -0.000005  -0.000002   0.000005
    21  H    0.000876  -0.000088  -0.000040   0.000003  -0.000002   0.000000
    22  N    0.077050  -0.036271  -0.010608   0.000461   0.000219  -0.000329
    23  H    0.001835  -0.005458   0.000448  -0.000037   0.000007   0.000042
    24  H    0.003400  -0.001442  -0.002272   0.000011   0.000053  -0.000061
    25  H    0.005345  -0.005299   0.000047   0.000051  -0.000035  -0.000027
    26  O    0.000708   0.000233   0.000029   0.000027   0.000028  -0.000012
    27  H   -0.001816   0.001483  -0.000279   0.000021   0.000054  -0.000012
    28  O    0.000534   0.026754  -0.009289   0.000329  -0.000067  -0.000254
               7          8          9         10         11         12
     1  C    0.383691  -0.124404   0.010748   0.032085   0.269671  -0.043369
     2  C   -0.400131   0.426824  -0.073397  -0.105560  -0.016051   0.040243
     3  C   -0.139676   0.012776   0.014899  -0.005101  -0.016510  -0.007264
     4  H   -0.019522  -0.000962  -0.001468  -0.007119  -0.000113   0.006854
     5  H    0.003365   0.004792  -0.002389   0.005992  -0.001409  -0.006823
     6  H    0.026910  -0.018447   0.000524   0.002367  -0.000118  -0.000571
     7  N    7.471048  -0.063705   0.355825   0.377302  -0.006056   0.006610
     8  H   -0.063705   0.503497   0.010597  -0.008795  -0.000424  -0.007803
     9  H    0.355825   0.010597   0.362646  -0.018501   0.000176   0.000571
    10  H    0.377302  -0.008795  -0.018501   0.339166  -0.000534  -0.000851
    11  O   -0.006056  -0.000424   0.000176  -0.000534   7.998928   0.190341
    12  H    0.006610  -0.007803   0.000571  -0.000851   0.190341   0.418332
    13  O    0.033996   0.002499   0.000022   0.005144  -0.053045   0.010793
    14  Cu  -0.530428   0.022360  -0.045846  -0.012290  -0.011909  -0.014245
    15  Cl   0.069050   0.004229   0.004268   0.008418  -0.000304   0.000081
    16  C    0.039001   0.003282   0.012779  -0.004031   0.000404   0.000575
    17  C   -0.037963  -0.003603  -0.011998   0.001542  -0.000854  -0.000374
    18  C    0.003977   0.000389   0.001059   0.000371  -0.000275   0.000141
    19  H   -0.000106   0.000065   0.000055   0.000162  -0.000004  -0.000003
    20  H   -0.000038  -0.000018   0.000011   0.000049  -0.000018  -0.000014
    21  H    0.000295  -0.000020   0.000036  -0.000060  -0.000003   0.000005
    22  N    0.062519  -0.003895   0.002433  -0.000896  -0.000803   0.000884
    23  H    0.001506  -0.000141   0.000345   0.000300   0.000028  -0.000042
    24  H   -0.000474   0.000357   0.000465  -0.000626   0.000048   0.000059
    25  H    0.009163   0.001520   0.001022   0.000199  -0.000277   0.000263
    26  O   -0.000543   0.000006  -0.001002  -0.000014  -0.000003   0.000015
    27  H   -0.000562   0.000071  -0.000764   0.000075  -0.000005   0.000008
    28  O    0.003459   0.001962   0.004701  -0.002444   0.000325   0.000342
              13         14         15         16         17         18
     1  C    0.461994  -0.630440   0.003356  -0.007295   0.002343   0.000516
     2  C   -0.177751   0.367915  -0.081049   0.031057  -0.005403   0.002517
     3  C   -0.036598   0.099649   0.023895  -0.011370   0.006119  -0.000656
     4  H   -0.000724   0.013132  -0.001658   0.000302  -0.000206   0.000023
     5  H    0.001505   0.005652  -0.000185  -0.000887   0.000087  -0.000019
     6  H   -0.002202  -0.010626   0.001632  -0.000072  -0.000010  -0.000049
     7  N    0.033996  -0.530428   0.069050   0.039001  -0.037963   0.003977
     8  H    0.002499   0.022360   0.004229   0.003282  -0.003603   0.000389
     9  H    0.000022  -0.045846   0.004268   0.012779  -0.011998   0.001059
    10  H    0.005144  -0.012290   0.008418  -0.004031   0.001542   0.000371
    11  O   -0.053045  -0.011909  -0.000304   0.000404  -0.000854  -0.000275
    12  H    0.010793  -0.014245   0.000081   0.000575  -0.000374   0.000141
    13  O    8.139722   0.049359  -0.037382   0.017979  -0.004652   0.006604
    14  Cu   0.049359  30.010317   0.053341  -0.581173   0.413415  -0.079386
    15  Cl  -0.037382   0.053341  17.182104  -0.052011   0.051209  -0.006792
    16  C    0.017979  -0.581173  -0.052011   6.299522  -1.639218   0.160299
    17  C   -0.004652   0.413415   0.051209  -1.639218   8.315879  -0.287428
    18  C    0.006604  -0.079386  -0.006792   0.160299  -0.287428   5.394033
    19  H   -0.000163  -0.001167  -0.000313  -0.026882   0.026209   0.363356
    20  H   -0.000123   0.014870  -0.000043  -0.006809  -0.065036   0.436131
    21  H    0.000091  -0.013796  -0.000252   0.039109  -0.142499   0.460087
    22  N    0.012893  -0.269103   0.027966   0.296501  -0.443797   0.062753
    23  H   -0.002175   0.002219  -0.002571  -0.041919   0.432698  -0.064337
    24  H    0.004855  -0.030329  -0.001905   0.035532  -0.087889   0.009249
    25  H   -0.002200  -0.030897  -0.015846   0.011257  -0.056659  -0.003856
    26  O   -0.000121   0.007728  -0.000444   0.289027  -0.088533  -0.024961
    27  H    0.000197   0.001501  -0.000281   0.013951  -0.012290   0.003831
    28  O   -0.010744   0.150537  -0.002545   0.393472  -0.078201  -0.025050
              19         20         21         22         23         24
     1  C   -0.000604  -0.000734   0.000876   0.077050   0.001835   0.003400
     2  C   -0.000198   0.000518  -0.000088  -0.036271  -0.005458  -0.001442
     3  C    0.000097   0.000073  -0.000040  -0.010608   0.000448  -0.002272
     4  H   -0.000003  -0.000005   0.000003   0.000461  -0.000037   0.000011
     5  H    0.000004  -0.000002  -0.000002   0.000219   0.000007   0.000053
     6  H   -0.000002   0.000005   0.000000  -0.000329   0.000042  -0.000061
     7  N   -0.000106  -0.000038   0.000295   0.062519   0.001506  -0.000474
     8  H    0.000065  -0.000018  -0.000020  -0.003895  -0.000141   0.000357
     9  H    0.000055   0.000011   0.000036   0.002433   0.000345   0.000465
    10  H    0.000162   0.000049  -0.000060  -0.000896   0.000300  -0.000626
    11  O   -0.000004  -0.000018  -0.000003  -0.000803   0.000028   0.000048
    12  H   -0.000003  -0.000014   0.000005   0.000884  -0.000042   0.000059
    13  O   -0.000163  -0.000123   0.000091   0.012893  -0.002175   0.004855
    14  Cu  -0.001167   0.014870  -0.013796  -0.269103   0.002219  -0.030329
    15  Cl  -0.000313  -0.000043  -0.000252   0.027966  -0.002571  -0.001905
    16  C   -0.026882  -0.006809   0.039109   0.296501  -0.041919   0.035532
    17  C    0.026209  -0.065036  -0.142499  -0.443797   0.432698  -0.087889
    18  C    0.363356   0.436131   0.460087   0.062753  -0.064337   0.009249
    19  H    0.530609  -0.037063  -0.030908  -0.010191   0.012450   0.003215
    20  H   -0.037063   0.518252  -0.018632  -0.003325  -0.015385  -0.005342
    21  H   -0.030908  -0.018632   0.495338   0.020132  -0.009525   0.001248
    22  N   -0.010191  -0.003325   0.020132   7.163654  -0.039636   0.358476
    23  H    0.012450  -0.015385  -0.009525  -0.039636   0.507880   0.004061
    24  H    0.003215  -0.005342   0.001248   0.358476   0.004061   0.318075
    25  H    0.004174  -0.002494  -0.001227   0.344941   0.001099  -0.014566
    26  O   -0.005755   0.000963   0.008588   0.008685  -0.008173   0.001371
    27  H   -0.000228   0.000157  -0.000692   0.003457  -0.000045   0.000191
    28  O    0.000303  -0.000889  -0.000261   0.011305  -0.000333   0.001413
              25         26         27         28
     1  C    0.005345   0.000708  -0.001816   0.000534
     2  C   -0.005299   0.000233   0.001483   0.026754
     3  C    0.000047   0.000029  -0.000279  -0.009289
     4  H    0.000051   0.000027   0.000021   0.000329
     5  H   -0.000035   0.000028   0.000054  -0.000067
     6  H   -0.000027  -0.000012  -0.000012  -0.000254
     7  N    0.009163  -0.000543  -0.000562   0.003459
     8  H    0.001520   0.000006   0.000071   0.001962
     9  H    0.001022  -0.001002  -0.000764   0.004701
    10  H    0.000199  -0.000014   0.000075  -0.002444
    11  O   -0.000277  -0.000003  -0.000005   0.000325
    12  H    0.000263   0.000015   0.000008   0.000342
    13  O   -0.002200  -0.000121   0.000197  -0.010744
    14  Cu  -0.030897   0.007728   0.001501   0.150537
    15  Cl  -0.015846  -0.000444  -0.000281  -0.002545
    16  C    0.011257   0.289027   0.013951   0.393472
    17  C   -0.056659  -0.088533  -0.012290  -0.078201
    18  C   -0.003856  -0.024961   0.003831  -0.025050
    19  H    0.004174  -0.005755  -0.000228   0.000303
    20  H   -0.002494   0.000963   0.000157  -0.000889
    21  H   -0.001227   0.008588  -0.000692  -0.000261
    22  N    0.344941   0.008685   0.003457   0.011305
    23  H    0.001099  -0.008173  -0.000045  -0.000333
    24  H   -0.014566   0.001371   0.000191   0.001413
    25  H    0.334791  -0.000050  -0.000108   0.008340
    26  O   -0.000050   8.095930   0.230687  -0.109402
    27  H   -0.000108   0.230687   0.331816  -0.005385
    28  O    0.008340  -0.109402  -0.005385   8.010280
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.019847   0.025237  -0.002347  -0.000044   0.000606  -0.001383
     2  C    0.025237  -0.035244   0.012703   0.000359  -0.001383   0.001952
     3  C   -0.002347   0.012703  -0.009241   0.000171   0.000604  -0.000864
     4  H   -0.000044   0.000359   0.000171   0.000035   0.000027  -0.000014
     5  H    0.000606  -0.001383   0.000604   0.000027  -0.000286   0.000214
     6  H   -0.001383   0.001952  -0.000864  -0.000014   0.000214   0.000617
     7  N   -0.001683   0.002162  -0.005969  -0.000482   0.000083  -0.000171
     8  H    0.001364  -0.005453   0.001942  -0.000142  -0.000075   0.000497
     9  H   -0.002435   0.002017  -0.000993   0.000070   0.000311  -0.000264
    10  H    0.000167   0.000684  -0.000684   0.000075  -0.000048  -0.000010
    11  O   -0.000211   0.000098   0.000412   0.000024  -0.000010  -0.000063
    12  H    0.000719  -0.000500   0.000026  -0.000016  -0.000052   0.000078
    13  O   -0.000242   0.000273   0.001093   0.000069  -0.000093   0.000033
    14  Cu   0.004981  -0.013532   0.004225  -0.000104   0.000266   0.000011
    15  Cl  -0.002614   0.000971   0.001612  -0.000021  -0.000125   0.000087
    16  C   -0.004534   0.008826  -0.003797   0.000045   0.000418  -0.000233
    17  C    0.003941  -0.007054   0.003137  -0.000043  -0.000304   0.000183
    18  C   -0.000503   0.000336  -0.000122   0.000007   0.000010  -0.000009
    19  H    0.000042  -0.000076   0.000018   0.000000  -0.000002   0.000001
    20  H    0.000017  -0.000022   0.000004   0.000000   0.000000   0.000000
    21  H   -0.000051   0.000054  -0.000012   0.000000   0.000001  -0.000001
    22  N    0.000981   0.002676  -0.001994   0.000004   0.000099  -0.000053
    23  H    0.000303  -0.000408   0.000192  -0.000003  -0.000009   0.000009
    24  H   -0.000098   0.000210  -0.000023   0.000000   0.000007  -0.000003
    25  H   -0.000266  -0.000054  -0.000007  -0.000004  -0.000013   0.000010
    26  O   -0.000061  -0.000047   0.000021   0.000001  -0.000001  -0.000001
    27  H   -0.000003   0.000092  -0.000055   0.000000   0.000007  -0.000003
    28  O   -0.003695  -0.000600   0.001365   0.000006  -0.000080  -0.000002
               7          8          9         10         11         12
     1  C   -0.001683   0.001364  -0.002435   0.000167  -0.000211   0.000719
     2  C    0.002162  -0.005453   0.002017   0.000684   0.000098  -0.000500
     3  C   -0.005969   0.001942  -0.000993  -0.000684   0.000412   0.000026
     4  H   -0.000482  -0.000142   0.000070   0.000075   0.000024  -0.000016
     5  H    0.000083  -0.000075   0.000311  -0.000048  -0.000010  -0.000052
     6  H   -0.000171   0.000497  -0.000264  -0.000010  -0.000063   0.000078
     7  N    0.162305  -0.000178  -0.006185  -0.002047   0.000041   0.000142
     8  H   -0.000178   0.000064   0.000665   0.000275   0.000142  -0.000243
     9  H   -0.006185   0.000665  -0.000830   0.000199   0.000052   0.000010
    10  H   -0.002047   0.000275   0.000199  -0.003191  -0.000018   0.000013
    11  O    0.000041   0.000142   0.000052  -0.000018  -0.000555   0.000071
    12  H    0.000142  -0.000243   0.000010   0.000013   0.000071   0.000001
    13  O   -0.007006   0.000261   0.000817  -0.000209  -0.000107   0.000010
    14  Cu  -0.042609   0.002420   0.003437   0.001687   0.000037  -0.000342
    15  Cl  -0.012751  -0.000708   0.000976  -0.000183  -0.000134   0.000016
    16  C   -0.003443   0.001006  -0.003999   0.000163   0.000401   0.000136
    17  C    0.005144  -0.001048   0.003225   0.000066  -0.000308  -0.000117
    18  C   -0.001721   0.000100  -0.000053  -0.000066   0.000025   0.000001
    19  H    0.000010  -0.000009   0.000040  -0.000009  -0.000001  -0.000001
    20  H   -0.000023   0.000000   0.000007  -0.000001   0.000001   0.000000
    21  H   -0.000040   0.000005  -0.000023   0.000003   0.000002   0.000001
    22  N    0.010304   0.000025  -0.002062  -0.000041   0.000082   0.000081
    23  H    0.000250  -0.000042   0.000120   0.000018  -0.000035  -0.000011
    24  H   -0.000087   0.000030  -0.000059   0.000021  -0.000002   0.000001
    25  H   -0.000376  -0.000053   0.000071  -0.000013   0.000016  -0.000012
    26  O   -0.000331   0.000007   0.000124  -0.000007   0.000001  -0.000001
    27  H    0.000000   0.000006  -0.000075   0.000002   0.000003   0.000002
    28  O   -0.020197   0.000189   0.002929   0.000043   0.000025  -0.000055
              13         14         15         16         17         18
     1  C   -0.000242   0.004981  -0.002614  -0.004534   0.003941  -0.000503
     2  C    0.000273  -0.013532   0.000971   0.008826  -0.007054   0.000336
     3  C    0.001093   0.004225   0.001612  -0.003797   0.003137  -0.000122
     4  H    0.000069  -0.000104  -0.000021   0.000045  -0.000043   0.000007
     5  H   -0.000093   0.000266  -0.000125   0.000418  -0.000304   0.000010
     6  H    0.000033   0.000011   0.000087  -0.000233   0.000183  -0.000009
     7  N   -0.007006  -0.042609  -0.012751  -0.003443   0.005144  -0.001721
     8  H    0.000261   0.002420  -0.000708   0.001006  -0.001048   0.000100
     9  H    0.000817   0.003437   0.000976  -0.003999   0.003225  -0.000053
    10  H   -0.000209   0.001687  -0.000183   0.000163   0.000066  -0.000066
    11  O   -0.000107   0.000037  -0.000134   0.000401  -0.000308   0.000025
    12  H    0.000010  -0.000342   0.000016   0.000136  -0.000117   0.000001
    13  O    0.001971   0.002529  -0.000947   0.005689  -0.005624   0.000945
    14  Cu   0.002529   0.789682   0.036363   0.022847  -0.025161   0.002654
    15  Cl  -0.000947   0.036363   0.089246   0.008580  -0.011226   0.001552
    16  C    0.005689   0.022847   0.008580  -0.199949   0.215618  -0.023453
    17  C   -0.005624  -0.025161  -0.011226   0.215618  -0.232084   0.024124
    18  C    0.000945   0.002654   0.001552  -0.023453   0.024124  -0.001025
    19  H   -0.000035  -0.000517  -0.000204   0.004485  -0.005186   0.000717
    20  H    0.000029  -0.000228   0.000043   0.000263   0.000004   0.000052
    21  H    0.000035   0.000683   0.000085  -0.006304   0.005508   0.000254
    22  N   -0.001476  -0.041133  -0.000245  -0.064488   0.073871  -0.010568
    23  H   -0.000308  -0.001283  -0.000305   0.009934  -0.011270   0.001474
    24  H   -0.000004   0.001492   0.000499  -0.002719   0.002945   0.000124
    25  H    0.000164   0.002515  -0.001052   0.003485  -0.003835   0.000188
    26  O    0.000107  -0.001223  -0.000046   0.001958  -0.003219   0.000791
    27  H    0.000031   0.000203   0.000017  -0.002424   0.002358  -0.000300
    28  O    0.002830  -0.008253  -0.000217   0.030788  -0.035018   0.005416
              19         20         21         22         23         24
     1  C    0.000042   0.000017  -0.000051   0.000981   0.000303  -0.000098
     2  C   -0.000076  -0.000022   0.000054   0.002676  -0.000408   0.000210
     3  C    0.000018   0.000004  -0.000012  -0.001994   0.000192  -0.000023
     4  H    0.000000   0.000000   0.000000   0.000004  -0.000003   0.000000
     5  H   -0.000002   0.000000   0.000001   0.000099  -0.000009   0.000007
     6  H    0.000001   0.000000  -0.000001  -0.000053   0.000009  -0.000003
     7  N    0.000010  -0.000023  -0.000040   0.010304   0.000250  -0.000087
     8  H   -0.000009   0.000000   0.000005   0.000025  -0.000042   0.000030
     9  H    0.000040   0.000007  -0.000023  -0.002062   0.000120  -0.000059
    10  H   -0.000009  -0.000001   0.000003  -0.000041   0.000018   0.000021
    11  O   -0.000001   0.000001   0.000002   0.000082  -0.000035  -0.000002
    12  H   -0.000001   0.000000   0.000001   0.000081  -0.000011   0.000001
    13  O   -0.000035   0.000029   0.000035  -0.001476  -0.000308  -0.000004
    14  Cu  -0.000517  -0.000228   0.000683  -0.041133  -0.001283   0.001492
    15  Cl  -0.000204   0.000043   0.000085  -0.000245  -0.000305   0.000499
    16  C    0.004485   0.000263  -0.006304  -0.064488   0.009934  -0.002719
    17  C   -0.005186   0.000004   0.005508   0.073871  -0.011270   0.002945
    18  C    0.000717   0.000052   0.000254  -0.010568   0.001474   0.000124
    19  H   -0.000403  -0.000018   0.000377   0.001399  -0.000236   0.000113
    20  H   -0.000018  -0.000011   0.000063  -0.000218  -0.000020   0.000086
    21  H    0.000377   0.000063   0.000396  -0.000889   0.000433  -0.000082
    22  N    0.001399  -0.000218  -0.000889   0.116201   0.003127  -0.003817
    23  H   -0.000236  -0.000020   0.000433   0.003127  -0.000845   0.000033
    24  H    0.000113   0.000086  -0.000082  -0.003817   0.000033  -0.002923
    25  H   -0.000107   0.000022   0.000066  -0.000344  -0.000013   0.000379
    26  O   -0.000017   0.000009   0.000027  -0.000040  -0.000106   0.000042
    27  H    0.000042  -0.000003  -0.000079  -0.000357   0.000101  -0.000009
    28  O   -0.000290   0.000103   0.000279  -0.011052  -0.000790   0.000643
              25         26         27         28
     1  C   -0.000266  -0.000061  -0.000003  -0.003695
     2  C   -0.000054  -0.000047   0.000092  -0.000600
     3  C   -0.000007   0.000021  -0.000055   0.001365
     4  H   -0.000004   0.000001   0.000000   0.000006
     5  H   -0.000013  -0.000001   0.000007  -0.000080
     6  H    0.000010  -0.000001  -0.000003  -0.000002
     7  N   -0.000376  -0.000331   0.000000  -0.020197
     8  H   -0.000053   0.000007   0.000006   0.000189
     9  H    0.000071   0.000124  -0.000075   0.002929
    10  H   -0.000013  -0.000007   0.000002   0.000043
    11  O    0.000016   0.000001   0.000003   0.000025
    12  H   -0.000012  -0.000001   0.000002  -0.000055
    13  O    0.000164   0.000107   0.000031   0.002830
    14  Cu   0.002515  -0.001223   0.000203  -0.008253
    15  Cl  -0.001052  -0.000046   0.000017  -0.000217
    16  C    0.003485   0.001958  -0.002424   0.030788
    17  C   -0.003835  -0.003219   0.002358  -0.035018
    18  C    0.000188   0.000791  -0.000300   0.005416
    19  H   -0.000107  -0.000017   0.000042  -0.000290
    20  H    0.000022   0.000009  -0.000003   0.000103
    21  H    0.000066   0.000027  -0.000079   0.000279
    22  N   -0.000344  -0.000040  -0.000357  -0.011052
    23  H   -0.000013  -0.000106   0.000101  -0.000790
    24  H    0.000379   0.000042  -0.000009   0.000643
    25  H   -0.003126  -0.000038   0.000024  -0.000806
    26  O   -0.000038   0.001584   0.000298   0.000887
    27  H    0.000024   0.000298  -0.000183   0.000281
    28  O   -0.000806   0.000887   0.000281   0.052913
 Mulliken charges and spin densities:
               1          2
     1  C    0.618668  -0.001658
     2  C   -0.093295  -0.005722
     3  C   -0.499379   0.001416
     4  H    0.191877   0.000019
     5  H    0.192739   0.000169
     6  H    0.130600   0.000618
     7  N   -0.648514   0.075143
     8  H    0.236988   0.001046
     9  H    0.372186  -0.001907
    10  H    0.393652  -0.003111
    11  O   -0.351209  -0.000015
    12  H    0.405245  -0.000044
    13  O   -0.419773   0.000836
    14  Cu   0.049642   0.741648
    15  Cl  -0.225968   0.109271
    16  C    0.727615  -0.000701
    17  C   -0.282886  -0.001373
    18  C   -0.412524   0.000947
    19  H    0.172890   0.000131
    20  H    0.184943   0.000158
    21  H    0.192200   0.000789
    22  N   -0.635475   0.070072
    23  H    0.224858   0.000310
    24  H    0.402828  -0.003203
    25  H    0.411330  -0.003177
    26  O   -0.405011   0.000719
    27  H    0.434967  -0.000023
    28  O   -0.369193   0.017641
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.618668  -0.001658
     2  C    0.143693  -0.004676
     3  C    0.015837   0.002223
     7  N    0.117323   0.070124
    11  O    0.054036  -0.000059
    13  O   -0.419773   0.000836
    14  Cu   0.049642   0.741648
    15  Cl  -0.225968   0.109271
    16  C    0.727615  -0.000701
    17  C   -0.058028  -0.001063
    18  C    0.137508   0.002025
    22  N    0.178683   0.063692
    26  O    0.029956   0.000695
    28  O   -0.369193   0.017641
 APT charges:
               1
     1  C    1.249835
     2  C    0.206972
     3  C    0.018051
     4  H    0.035292
     5  H    0.014977
     6  H    0.004496
     7  N   -0.524259
     8  H    0.052808
     9  H    0.185132
    10  H    0.213875
    11  O   -0.772716
    12  H    0.365196
    13  O   -0.921963
    14  Cu   1.365853
    15  Cl  -0.657157
    16  C    1.276125
    17  C    0.236093
    18  C    0.028660
    19  H    0.014351
    20  H    0.028104
    21  H    0.043458
    22  N   -0.535082
    23  H    0.031885
    24  H    0.208512
    25  H    0.217465
    26  O   -0.783387
    27  H    0.373607
    28  O   -0.976183
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.249835
     2  C    0.259781
     3  C    0.072817
     7  N   -0.125252
    11  O   -0.407520
    13  O   -0.921963
    14  Cu   1.365853
    15  Cl  -0.657157
    16  C    1.276125
    17  C    0.267977
    18  C    0.114573
    22  N   -0.109105
    26  O   -0.409780
    28  O   -0.976183
 Electronic spatial extent (au):  <R**2>=           3984.4600
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.2929    Y=             -5.5326    Z=             -2.1139  Tot=              5.9299
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -33.7825   YY=            -97.1463   ZZ=            -85.4276
   XY=             -7.3625   XZ=             -5.6667   YZ=              7.6312
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             38.3363   YY=            -25.0275   ZZ=            -13.3088
   XY=             -7.3625   XZ=             -5.6667   YZ=              7.6312
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             52.5527  YYY=            -52.6689  ZZZ=            -22.4249  XYY=            -26.0268
  XXY=            -32.5622  XXZ=              8.2089  XZZ=             -6.3888  YZZ=             -1.9917
  YYZ=            -18.5821  XYZ=            -16.3168
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2491.9988 YYYY=          -1145.3166 ZZZZ=           -517.0061 XXXY=           -122.0825
 XXXZ=             56.2732 YYYX=             19.0145 YYYZ=             58.1407 ZZZX=            -10.0055
 ZZZY=             27.6988 XXYY=           -644.2942 XXZZ=           -537.5055 YYZZ=           -252.2085
 XXYZ=             15.2438 YYXZ=             39.8652 ZZXY=             24.1084
 N-N= 1.573492630022D+03 E-N=-9.655157850574D+03  KE= 2.739256733264D+03
  Exact polarizability: 147.876   1.880 118.633  -5.567   2.502 103.526
 Approx polarizability: 149.802   5.428 136.044  -3.593   0.999 127.494
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00020      -0.22475      -0.08020      -0.07497
     2  C(13)             -0.00223      -2.51231      -0.89645      -0.83802
     3  C(13)              0.00203       2.28090       0.81388       0.76083
     4  H(1)               0.00007       0.30974       0.11052       0.10332
     5  H(1)              -0.00002      -0.09513      -0.03394      -0.03173
     6  H(1)               0.00042       1.89117       0.67482       0.63083
     7  N(14)              0.07496      24.22014       8.64235       8.07897
     8  H(1)               0.00007       0.29758       0.10618       0.09926
     9  H(1)              -0.00068      -3.03829      -1.08414      -1.01346
    10  H(1)              -0.00151      -6.74510      -2.40682      -2.24992
    11  O(17)             -0.00012       0.07048       0.02515       0.02351
    12  H(1)               0.00003       0.14513       0.05179       0.04841
    13  O(17)              0.00270      -1.63430      -0.58316      -0.54514
    14  Cu(63)            -0.03441     -40.81327     -14.56319     -13.61384
    15  Cl(35)             0.03961      17.36795       6.19732       5.79332
    16  C(13)             -0.00171      -1.92503      -0.68690      -0.64212
    17  C(13)             -0.00191      -2.14327      -0.76477      -0.71492
    18  C(13)              0.00103       1.15254       0.41125       0.38445
    19  H(1)              -0.00004      -0.15762      -0.05624      -0.05258
    20  H(1)               0.00012       0.53850       0.19215       0.17963
    21  H(1)               0.00044       1.98775       0.70928       0.66304
    22  N(14)              0.07374      23.82455       8.50119       7.94701
    23  H(1)               0.00009       0.40743       0.14538       0.13590
    24  H(1)              -0.00155      -6.92858      -2.47229      -2.31113
    25  H(1)              -0.00144      -6.45651      -2.30384      -2.15366
    26  O(17)             -0.00044       0.26693       0.09525       0.08904
    27  H(1)               0.00002       0.08340       0.02976       0.02782
    28  O(17)              0.04329     -26.24093      -9.36342      -8.75303
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.003339     -0.002812     -0.000527
     2   Atom        0.009537     -0.004566     -0.004971
     3   Atom        0.004229     -0.001290     -0.002939
     4   Atom        0.002633     -0.001529     -0.001104
     5   Atom        0.001285      0.000363     -0.001648
     6   Atom        0.001932     -0.000856     -0.001075
     7   Atom        0.083412     -0.054136     -0.029276
     8   Atom        0.008392     -0.004326     -0.004066
     9   Atom       -0.001182      0.003188     -0.002006
    10   Atom        0.003265     -0.005700      0.002435
    11   Atom        0.001581     -0.001388     -0.000193
    12   Atom        0.001136     -0.000635     -0.000501
    13   Atom       -0.003337     -0.002741      0.006078
    14   Atom        1.369306      0.452636     -1.821942
    15   Atom       -0.238537      0.558431     -0.319894
    16   Atom        0.003769     -0.003081     -0.000689
    17   Atom        0.006505     -0.000945     -0.005559
    18   Atom        0.005499     -0.003000     -0.002499
    19   Atom        0.003662     -0.001898     -0.001764
    20   Atom        0.002609     -0.001592     -0.001017
    21   Atom        0.002008     -0.000743     -0.001265
    22   Atom        0.086884     -0.073076     -0.013808
    23   Atom        0.001288     -0.000549     -0.000739
    24   Atom        0.008105      0.001946     -0.010051
    25   Atom       -0.002449     -0.012263      0.014712
    26   Atom        0.003007      0.000089     -0.003096
    27   Atom        0.000163      0.001312     -0.001476
    28   Atom        0.002446      0.029592     -0.032038
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.005374      0.004103     -0.004731
     2   Atom       -0.004860      0.001616     -0.000492
     3   Atom       -0.003485     -0.000468      0.000089
     4   Atom       -0.000974     -0.001479      0.000263
     5   Atom       -0.002326     -0.000465      0.000408
     6   Atom       -0.001040      0.000350     -0.000007
     7   Atom       -0.062481     -0.090183      0.034063
     8   Atom        0.000605      0.002205      0.000636
     9   Atom       -0.004810     -0.007622      0.013745
    10   Atom        0.002910     -0.015896     -0.006414
    11   Atom       -0.001838      0.001773     -0.001601
    12   Atom       -0.001295      0.001323     -0.000714
    13   Atom       -0.010592      0.015906     -0.014061
    14   Atom        0.417252     -2.523892      1.742298
    15   Atom        0.275462      0.018634      0.054415
    16   Atom        0.009683     -0.003790      0.004781
    17   Atom        0.007484     -0.003163      0.001016
    18   Atom        0.001027      0.000027      0.000239
    19   Atom       -0.000308      0.000404     -0.000086
    20   Atom       -0.000234     -0.001738      0.000254
    21   Atom        0.001000     -0.000512     -0.000151
    22   Atom       -0.032286     -0.104112      0.019500
    23   Atom        0.003478     -0.003936     -0.002801
    24   Atom       -0.014587     -0.005224     -0.000663
    25   Atom       -0.001979     -0.008781      0.006998
    26   Atom        0.009265     -0.005594     -0.001548
    27   Atom        0.002533      0.000815      0.001466
    28   Atom        0.076483      0.049757      0.050705
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0070    -0.939    -0.335    -0.313  0.2611  0.8507  0.4563
     1 C(13)  Bbb    -0.0029    -0.390    -0.139    -0.130 -0.6501 -0.1945  0.7346
              Bcc     0.0099     1.329     0.474     0.443  0.7136 -0.4884  0.5022
 
              Baa    -0.0061    -0.816    -0.291    -0.272  0.2982  0.9544 -0.0108
     2 C(13)  Bbb    -0.0051    -0.691    -0.246    -0.230 -0.0958  0.0412  0.9945
              Bcc     0.0112     1.506     0.538     0.502  0.9497 -0.2955  0.1037
 
              Baa    -0.0031    -0.415    -0.148    -0.138  0.3475  0.6378  0.6873
     3 C(13)  Bbb    -0.0028    -0.382    -0.136    -0.127 -0.2654 -0.6361  0.7245
              Bcc     0.0059     0.797     0.284     0.266  0.8993 -0.4342 -0.0518
 
              Baa    -0.0018    -0.944    -0.337    -0.315  0.3102  0.8885  0.3383
     4 H(1)   Bbb    -0.0016    -0.846    -0.302    -0.282  0.2151 -0.4122  0.8853
              Bcc     0.0034     1.790     0.639     0.597  0.9260 -0.2018 -0.3190
 
              Baa    -0.0017    -0.922    -0.329    -0.308  0.0252 -0.1644  0.9861
     5 H(1)   Bbb    -0.0015    -0.824    -0.294    -0.275  0.6418  0.7589  0.1101
              Bcc     0.0033     1.746     0.623     0.583  0.7665 -0.6301 -0.1247
 
              Baa    -0.0013    -0.676    -0.241    -0.226  0.3131  0.7815 -0.5397
     6 H(1)   Bbb    -0.0010    -0.556    -0.198    -0.185  0.0908  0.5410  0.8361
              Bcc     0.0023     1.232     0.440     0.411  0.9454 -0.3108  0.0985
 
              Baa    -0.0794    -3.064    -1.093    -1.022  0.5493  0.3139  0.7744
     7 N(14)  Bbb    -0.0779    -3.005    -1.072    -1.002  0.1029  0.8943 -0.4355
              Bcc     0.1573     6.069     2.165     2.024  0.8293 -0.3189 -0.4589
 
              Baa    -0.0049    -2.630    -0.939    -0.877 -0.0899 -0.6786  0.7290
     8 H(1)   Bbb    -0.0039    -2.070    -0.738    -0.690 -0.1552  0.7326  0.6628
              Bcc     0.0088     4.700     1.677     1.568  0.9838  0.0536  0.1712
 
              Baa    -0.0141    -7.550    -2.694    -2.518  0.2589 -0.5549  0.7906
     9 H(1)   Bbb    -0.0042    -2.257    -0.805    -0.753  0.8768  0.4783  0.0487
              Bcc     0.0184     9.806     3.499     3.271 -0.4052  0.6806  0.6104
 
              Baa    -0.0140    -7.466    -2.664    -2.490  0.6041  0.3440  0.7188
    10 H(1)   Bbb    -0.0064    -3.425    -1.222    -1.142 -0.4137  0.9063 -0.0861
              Bcc     0.0204    10.891     3.886     3.633 -0.6811 -0.2453  0.6898
 
              Baa    -0.0026     0.188     0.067     0.063  0.2014  0.8777  0.4349
    11 O(17)  Bbb    -0.0012     0.086     0.031     0.029 -0.6262 -0.2261  0.7462
              Bcc     0.0038    -0.275    -0.098    -0.092  0.7532 -0.4226  0.5041
 
              Baa    -0.0013    -0.704    -0.251    -0.235  0.4019  0.9050  0.1397
    12 H(1)   Bbb    -0.0012    -0.661    -0.236    -0.220 -0.4578  0.0665  0.8865
              Bcc     0.0026     1.365     0.487     0.455  0.7930 -0.4202  0.4411
 
              Baa    -0.0152     1.101     0.393     0.367  0.8082  0.0230 -0.5884
    13 O(17)  Bbb    -0.0128     0.927     0.331     0.309  0.2762  0.8677  0.4133
              Bcc     0.0280    -2.028    -0.724    -0.677  0.5201 -0.4966  0.6949
 
              Baa    -3.9028  -552.560  -197.167  -184.314  0.4247 -0.3710  0.8258
    14 Cu(63) Bbb     1.0263   145.310    51.850    48.470  0.3920  0.8976  0.2017
              Bcc     2.8764   407.251   145.317   135.844  0.8160 -0.2381 -0.5267
 
              Baa    -0.3256   -17.040    -6.080    -5.684  0.7935 -0.2122 -0.5703
    15 Cl(35) Bbb    -0.3222   -16.864    -6.017    -5.625  0.5309 -0.2167  0.8193
              Bcc     0.6478    33.904    12.098    11.309  0.2974  0.9529  0.0593
 
              Baa    -0.0130    -1.738    -0.620    -0.580 -0.5221  0.7276 -0.4449
    16 C(13)  Bbb     0.0023     0.312     0.111     0.104 -0.2273  0.3841  0.8949
              Bcc     0.0106     1.426     0.509     0.476  0.8220  0.5684 -0.0351
 
              Baa    -0.0082    -1.103    -0.394    -0.368  0.4311 -0.5439  0.7199
    17 C(13)  Bbb    -0.0032    -0.429    -0.153    -0.143 -0.2941  0.6696  0.6820
              Bcc     0.0114     1.532     0.547     0.511  0.8530  0.5058 -0.1287
 
              Baa    -0.0032    -0.430    -0.153    -0.143 -0.1102  0.9420 -0.3169
    18 C(13)  Bbb    -0.0024    -0.325    -0.116    -0.108 -0.0440  0.3139  0.9484
              Bcc     0.0056     0.754     0.269     0.252  0.9929  0.1185  0.0068
 
              Baa    -0.0019    -1.036    -0.370    -0.346  0.0220  0.9188  0.3941
    19 H(1)   Bbb    -0.0018    -0.943    -0.336    -0.315 -0.0903 -0.3908  0.9160
              Bcc     0.0037     1.979     0.706     0.660  0.9957 -0.0558  0.0744
 
              Baa    -0.0018    -0.972    -0.347    -0.324  0.2713 -0.5783  0.7694
    20 H(1)   Bbb    -0.0015    -0.804    -0.287    -0.268  0.2650  0.8133  0.5180
              Bcc     0.0033     1.775     0.633     0.592  0.9253 -0.0633 -0.3739
 
              Baa    -0.0013    -0.717    -0.256    -0.239  0.1525 -0.0054  0.9883
    21 H(1)   Bbb    -0.0011    -0.570    -0.203    -0.190 -0.3010  0.9522  0.0517
              Bcc     0.0024     1.286     0.459     0.429  0.9413  0.3054 -0.1436
 
              Baa    -0.0798    -3.078    -1.098    -1.027  0.4586  0.7290  0.5082
    22 N(14)  Bbb    -0.0785    -3.029    -1.081    -1.010  0.3003 -0.6654  0.6834
              Bcc     0.1583     6.106     2.179     2.037  0.8364 -0.1609 -0.5241
 
              Baa    -0.0038    -2.027    -0.723    -0.676  0.5640  0.1026  0.8194
    23 H(1)   Bbb    -0.0032    -1.700    -0.607    -0.567 -0.4722  0.8541  0.2180
              Bcc     0.0070     3.727     1.330     1.243  0.6775  0.5098 -0.5302
 
              Baa    -0.0140    -7.458    -2.661    -2.488  0.4883  0.4777  0.7303
    24 H(1)   Bbb    -0.0064    -3.414    -1.218    -1.139 -0.3903 -0.6289  0.6724
              Bcc     0.0204    10.872     3.879     3.626  0.7805 -0.6134 -0.1207
 
              Baa    -0.0140    -7.456    -2.660    -2.487 -0.0179  0.9701 -0.2422
    25 H(1)   Bbb    -0.0061    -3.228    -1.152    -1.077  0.9281  0.1062  0.3568
              Bcc     0.0200    10.684     3.812     3.564 -0.3718  0.2184  0.9023
 
              Baa    -0.0091     0.661     0.236     0.220  0.6627 -0.5882  0.4635
    26 O(17)  Bbb    -0.0036     0.259     0.092     0.086 -0.0828  0.5576  0.8260
              Bcc     0.0127    -0.920    -0.328    -0.307  0.7443  0.5858 -0.3208
 
              Baa    -0.0022    -1.173    -0.419    -0.391  0.3426 -0.5617  0.7531
    27 H(1)   Bbb    -0.0017    -0.881    -0.314    -0.294  0.7356 -0.3383 -0.5869
              Bcc     0.0038     2.054     0.733     0.685  0.5844  0.7550  0.2973
 
              Baa    -0.0680     4.918     1.755     1.641 -0.6820  0.1643  0.7126
    28 O(17)  Bbb    -0.0576     4.167     1.487     1.390 -0.4250  0.7039 -0.5691
              Bcc     0.1256    -9.085    -3.242    -3.031  0.5951  0.6910  0.4102
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sun Jul 25 14:22:51 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.15241018D-01-2.17670549D+00-8.31655493D-01
 Polarizability= 1.47876088D+02 1.87996674D+00 1.18632908D+02
                -5.56748640D+00 2.50173715D+00 1.03526364D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -1.4558   -0.0056    0.0030    0.0036    1.5956    2.1387
 Low frequencies ---   21.3283   35.1570   41.0880
 Diagonal vibrational polarizability:
      184.1669837     130.5120283     155.4972839
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     21.3240                35.1569                41.0879
 Red. masses --      4.1400                 5.2078                 7.8295
 Frc consts  --      0.0011                 0.0038                 0.0078
 IR Inten    --      1.0933                 0.1019                 9.0976
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09   0.04  -0.01     0.03   0.09   0.04     0.02  -0.09   0.03
     2   6     0.02   0.03  -0.05     0.01   0.01  -0.01     0.04   0.02   0.09
     3   6     0.02   0.05  -0.08     0.00  -0.03   0.04     0.12   0.15   0.09
     4   1    -0.03   0.04  -0.11    -0.01  -0.10   0.00     0.12   0.24   0.14
     5   1     0.04   0.03  -0.04     0.00  -0.05   0.12     0.21   0.15   0.00
     6   1     0.05   0.09  -0.12     0.01   0.01   0.03     0.10   0.18   0.12
     7   7    -0.03  -0.03  -0.01     0.00  -0.07  -0.01     0.06   0.02   0.07
     8   1     0.01   0.05  -0.09     0.01   0.03  -0.08    -0.04   0.02   0.17
     9   1    -0.02  -0.05   0.02     0.00  -0.11   0.05     0.11   0.04   0.03
    10   1    -0.08  -0.04  -0.04    -0.02  -0.11  -0.06     0.05   0.07   0.11
    11   8     0.15   0.10  -0.02     0.06   0.26   0.12    -0.01  -0.27  -0.05
    12   1     0.14   0.13  -0.06     0.06   0.32   0.14    -0.02  -0.33  -0.07
    13   8     0.10   0.00   0.04     0.02   0.00   0.01     0.03   0.00   0.05
    14  29    -0.01  -0.06   0.05     0.00  -0.05  -0.02     0.04  -0.03   0.06
    15  17    -0.04  -0.04   0.02     0.03  -0.06   0.00    -0.16   0.08  -0.25
    16   6    -0.05   0.00   0.00    -0.07   0.05  -0.10    -0.03   0.04  -0.03
    17   6    -0.10   0.04  -0.04     0.03  -0.06   0.02     0.02  -0.03   0.04
    18   6    -0.04   0.21  -0.24     0.02  -0.07   0.23     0.04   0.04   0.10
    19   1     0.16   0.24  -0.26    -0.09   0.01   0.31     0.05   0.12   0.15
    20   1    -0.10   0.22  -0.27     0.11  -0.16   0.31     0.08  -0.02   0.15
    21   1    -0.13   0.28  -0.34     0.03  -0.07   0.22     0.00   0.08   0.04
    22   7     0.01  -0.06   0.09     0.03  -0.06   0.03     0.07  -0.07   0.11
    23   1    -0.29   0.02  -0.03     0.14  -0.14  -0.05     0.01  -0.10  -0.01
    24   1     0.10   0.02   0.18     0.02  -0.05   0.07     0.10  -0.03   0.18
    25   1     0.03  -0.19   0.11     0.06  -0.09   0.03     0.08  -0.16   0.13
    26   8    -0.08   0.03  -0.04    -0.15   0.15  -0.20    -0.11   0.13  -0.13
    27   1    -0.06   0.01  -0.01    -0.20   0.21  -0.27    -0.14   0.17  -0.17
    28   8    -0.01  -0.05   0.06    -0.06   0.04  -0.09     0.00   0.00   0.01
                      4                      5                      6
                      A                      A                      A
 Frequencies --     54.7993                76.1410               105.7514
 Red. masses --      4.1353                 3.7928                 5.3670
 Frc consts  --      0.0073                 0.0130                 0.0354
 IR Inten    --      5.2531                 8.1954                14.7832
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02  -0.02    -0.07  -0.01  -0.01    -0.04   0.06   0.04
     2   6    -0.02   0.10   0.04    -0.02   0.00   0.02    -0.09   0.01  -0.02
     3   6     0.15   0.31   0.10    -0.01  -0.02   0.06    -0.03   0.09   0.01
     4   1     0.13   0.39   0.14     0.04  -0.01   0.08    -0.11   0.06  -0.03
     5   1     0.34   0.27   0.05    -0.02  -0.01   0.04     0.08   0.04   0.09
     6   1     0.10   0.44   0.16    -0.04  -0.04   0.10    -0.01   0.25  -0.01
     7   7     0.01  -0.04  -0.02     0.02   0.03  -0.03    -0.12  -0.13  -0.01
     8   1    -0.20   0.14   0.09    -0.02  -0.01   0.04    -0.18   0.06  -0.08
     9   1     0.08  -0.08   0.03     0.04   0.03  -0.05    -0.16  -0.21   0.12
    10   1     0.00  -0.06  -0.05     0.05   0.03   0.00    -0.13  -0.23  -0.13
    11   8    -0.02  -0.04  -0.03    -0.10   0.08   0.06    -0.01  -0.08  -0.07
    12   1    -0.02   0.01   0.00    -0.08   0.14   0.13    -0.04  -0.21  -0.18
    13   8    -0.03  -0.08  -0.05    -0.09  -0.10  -0.10    -0.01   0.22   0.17
    14  29    -0.02  -0.04  -0.06     0.00   0.01  -0.06    -0.06   0.04   0.00
    15  17     0.09  -0.08   0.04    -0.03   0.01   0.00     0.17  -0.04  -0.05
    16   6    -0.05   0.01   0.03     0.03  -0.01   0.02     0.03  -0.01  -0.02
    17   6    -0.01   0.05   0.01     0.05  -0.05   0.06    -0.01  -0.08   0.02
    18   6    -0.01   0.06   0.04     0.10   0.11  -0.05     0.00  -0.06  -0.05
    19   1    -0.04   0.03   0.03     0.25   0.20  -0.01     0.07   0.02  -0.01
    20   1     0.02   0.10   0.03     0.07   0.06  -0.02    -0.06  -0.15  -0.02
    21   1    -0.02   0.07   0.10     0.01   0.18  -0.19     0.00  -0.06  -0.18
    22   7     0.00   0.05  -0.06     0.13  -0.13   0.20     0.00  -0.09   0.15
    23   1     0.01   0.09   0.03    -0.10  -0.12   0.03    -0.07  -0.14  -0.02
    24   1     0.01   0.03  -0.11     0.14  -0.01   0.47    -0.04  -0.02   0.35
    25   1     0.02   0.10  -0.08     0.29  -0.39   0.21     0.08  -0.28   0.17
    26   8    -0.07   0.00   0.09     0.07  -0.06   0.08     0.08  -0.03  -0.08
    27   1    -0.09  -0.03   0.11     0.03  -0.02   0.04     0.10   0.03  -0.11
    28   8    -0.07  -0.03   0.00    -0.04   0.07  -0.07     0.02   0.07  -0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --    120.8394               144.6607               158.0935
 Red. masses --      9.4466                11.0183                 4.4266
 Frc consts  --      0.0813                 0.1359                 0.0652
 IR Inten    --     10.9809                 3.0807                 5.9615
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.11   0.03     0.12  -0.01   0.07    -0.01   0.08  -0.02
     2   6     0.07   0.00   0.00     0.06  -0.06   0.02     0.06   0.08   0.02
     3   6     0.03  -0.10   0.07     0.08  -0.04   0.02    -0.03  -0.03  -0.02
     4   1     0.06  -0.20   0.03     0.00  -0.11  -0.05     0.07   0.02   0.05
     5   1    -0.02  -0.11   0.15     0.13  -0.08   0.13    -0.19   0.04  -0.14
     6   1     0.03  -0.08   0.07     0.12   0.08  -0.03    -0.06  -0.24   0.01
     7   7     0.11   0.03  -0.06     0.01  -0.14   0.06     0.10   0.25   0.00
     8   1     0.12   0.00  -0.04     0.04  -0.03  -0.04     0.17   0.03   0.08
     9   1     0.17   0.05  -0.11    -0.01  -0.19   0.14     0.24   0.39  -0.27
    10   1     0.14   0.06  -0.01    -0.01  -0.21  -0.03     0.04   0.49   0.25
    11   8    -0.06  -0.13  -0.06     0.16  -0.08   0.00    -0.08   0.00  -0.01
    12   1    -0.07  -0.36  -0.13     0.14  -0.15  -0.08    -0.07  -0.05   0.02
    13   8     0.03   0.40   0.13     0.14   0.08   0.16    -0.02   0.15  -0.03
    14  29     0.00  -0.03  -0.17     0.00  -0.03   0.00     0.02  -0.05   0.06
    15  17    -0.13  -0.01   0.19    -0.13   0.00   0.04     0.12  -0.04  -0.05
    16   6    -0.01  -0.05   0.03    -0.08   0.10  -0.11    -0.08  -0.04  -0.02
    17   6     0.05   0.00   0.02    -0.01   0.05  -0.05    -0.05  -0.04  -0.01
    18   6     0.08   0.09   0.06    -0.02   0.04   0.02    -0.04   0.00   0.00
    19   1     0.10   0.10   0.07    -0.06   0.07   0.04    -0.02   0.00   0.00
    20   1     0.14   0.11   0.07     0.01   0.02   0.04    -0.02   0.00   0.00
    21   1     0.01   0.14   0.08    -0.02   0.04   0.02    -0.06   0.01  -0.01
    22   7     0.10  -0.06  -0.02    -0.01   0.04  -0.07    -0.02  -0.06   0.00
    23   1     0.03  -0.01   0.03     0.02   0.03  -0.07    -0.06  -0.05  -0.01
    24   1     0.09   0.00   0.12     0.04   0.02  -0.18     0.01  -0.06  -0.03
    25   1     0.28  -0.16  -0.05    -0.08   0.12  -0.07    -0.06  -0.05   0.01
    26   8    -0.12   0.05   0.00     0.12  -0.16   0.20    -0.07  -0.08   0.06
    27   1    -0.16   0.01   0.01     0.05  -0.10   0.12    -0.10  -0.08   0.04
    28   8     0.03  -0.17   0.07    -0.29   0.36  -0.41    -0.13   0.00  -0.09
                     10                     11                     12
                      A                      A                      A
 Frequencies --    183.8676               205.8988               211.5866
 Red. masses --      6.9759                 3.9979                 8.2783
 Frc consts  --      0.1390                 0.0999                 0.2184
 IR Inten    --     15.1140                 5.2117                 2.1915
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.14   0.07  -0.06    -0.01  -0.04   0.10     0.04  -0.04   0.02
     2   6    -0.14   0.01  -0.10    -0.09   0.03   0.09     0.01  -0.03   0.02
     3   6    -0.06   0.09  -0.01    -0.18   0.08  -0.12     0.03   0.00   0.01
     4   1    -0.10   0.05  -0.05    -0.16   0.30   0.00    -0.06  -0.07  -0.06
     5   1     0.07   0.04   0.07    -0.30   0.17  -0.39     0.10  -0.05   0.14
     6   1    -0.06   0.25   0.00    -0.15  -0.21  -0.16     0.07   0.15  -0.03
     7   7    -0.14  -0.12  -0.11    -0.10   0.10   0.11    -0.03  -0.09   0.05
     8   1    -0.23   0.06  -0.15    -0.07   0.01   0.14    -0.02  -0.01  -0.02
     9   1    -0.22  -0.19   0.04    -0.05   0.14   0.03    -0.19  -0.18   0.24
    10   1    -0.17  -0.22  -0.23    -0.10   0.17   0.19     0.03  -0.27  -0.13
    11   8    -0.17   0.07  -0.05     0.08  -0.02   0.04     0.05  -0.02   0.02
    12   1    -0.17  -0.01  -0.06     0.06   0.04  -0.02     0.06   0.01   0.03
    13   8    -0.14   0.13  -0.03     0.00  -0.08   0.17     0.04  -0.06   0.00
    14  29     0.12  -0.07   0.13    -0.03  -0.02  -0.04     0.07   0.14   0.00
    15  17    -0.06   0.03   0.04     0.02   0.00  -0.01     0.09   0.20   0.03
    16   6     0.05  -0.02  -0.06     0.04  -0.03  -0.05    -0.15  -0.17  -0.04
    17   6     0.12   0.01  -0.05     0.10   0.01  -0.04    -0.04  -0.13  -0.04
    18   6     0.14   0.06   0.00     0.13   0.07   0.02    -0.01  -0.01  -0.03
    19   1     0.11   0.01  -0.03     0.12   0.06   0.01     0.01  -0.10  -0.09
    20   1     0.21   0.13  -0.02     0.21   0.11   0.02     0.07   0.10  -0.09
    21   1     0.09   0.09   0.10     0.07   0.11   0.08    -0.08   0.04   0.09
    22   7     0.12   0.01  -0.09     0.10   0.01  -0.08     0.02  -0.16  -0.05
    23   1     0.15   0.03  -0.05     0.13   0.01  -0.04    -0.08  -0.12  -0.03
    24   1     0.16  -0.04  -0.27     0.08   0.00  -0.07    -0.02  -0.14   0.04
    25   1    -0.01   0.15  -0.09     0.13   0.02  -0.09     0.03  -0.22  -0.04
    26   8     0.01  -0.01   0.02    -0.01   0.00   0.01    -0.27  -0.12   0.05
    27   1    -0.05  -0.04   0.01    -0.05  -0.04   0.01    -0.39  -0.17   0.04
    28   8     0.03  -0.06  -0.11     0.03  -0.07  -0.08    -0.17  -0.21  -0.08
                     13                     14                     15
                      A                      A                      A
 Frequencies --    236.5836               243.1222               289.3572
 Red. masses --      1.3729                 1.2143                 2.6382
 Frc consts  --      0.0453                 0.0423                 0.1301
 IR Inten    --      5.0228                 0.0574                 6.8755
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02   0.00     0.00   0.00   0.00     0.02   0.00  -0.02
     2   6    -0.02   0.05   0.02     0.00   0.00   0.00     0.04  -0.01  -0.02
     3   6    -0.04  -0.04   0.08     0.00   0.00   0.00     0.06  -0.02   0.02
     4   1    -0.32  -0.41  -0.22     0.00   0.00   0.00     0.13   0.00   0.06
     5   1     0.06  -0.19   0.61     0.00   0.00   0.01     0.05  -0.01  -0.03
     6   1     0.11   0.42  -0.10     0.00   0.01   0.00     0.01  -0.07   0.08
     7   7    -0.01   0.06   0.01     0.00   0.00   0.00     0.01  -0.02   0.00
     8   1     0.01   0.05   0.00     0.00   0.00   0.00     0.04  -0.01  -0.03
     9   1     0.02   0.08  -0.03    -0.01  -0.01   0.01    -0.01  -0.03   0.03
    10   1    -0.02   0.11   0.05     0.00  -0.01  -0.01     0.01  -0.04  -0.02
    11   8     0.04  -0.02  -0.06     0.00   0.00   0.00    -0.01   0.00   0.00
    12   1     0.03   0.05  -0.08     0.00   0.00   0.00     0.00  -0.01   0.02
    13   8     0.00  -0.05   0.01     0.00   0.00   0.00     0.02   0.02  -0.05
    14  29    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.07   0.02   0.03
    15  17     0.01   0.00  -0.01     0.00   0.01   0.00     0.01  -0.01  -0.01
    16   6     0.01   0.00  -0.01    -0.01  -0.01  -0.03    -0.01  -0.04  -0.06
    17   6     0.02   0.00  -0.01    -0.03   0.01  -0.04    -0.03  -0.01  -0.06
    18   6     0.02   0.01   0.00    -0.02   0.06   0.06     0.02   0.18   0.13
    19   1     0.02   0.01   0.00     0.07   0.54   0.38    -0.09  -0.03   0.01
    20   1     0.04   0.03   0.00    -0.09  -0.42   0.35     0.37   0.48   0.04
    21   1     0.01   0.02   0.02    -0.03   0.09  -0.46    -0.16   0.30   0.55
    22   7     0.01   0.00  -0.01    -0.01   0.00  -0.03    -0.01  -0.03  -0.04
    23   1     0.02   0.00  -0.01    -0.01  -0.01  -0.06    -0.02  -0.04  -0.08
    24   1     0.01   0.00  -0.02     0.00   0.01  -0.03    -0.01  -0.02  -0.01
    25   1     0.01   0.01  -0.01    -0.02   0.00  -0.03    -0.02  -0.06  -0.02
    26   8     0.00   0.00   0.00     0.02  -0.05   0.00     0.08  -0.11  -0.08
    27   1     0.00  -0.01   0.00     0.07  -0.08   0.05     0.18  -0.11  -0.04
    28   8     0.01  -0.01  -0.01     0.02  -0.03   0.01     0.04  -0.03   0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    300.3108               317.3736               353.7885
 Red. masses --      5.4794                 2.2302                 3.8734
 Frc consts  --      0.2912                 0.1324                 0.2856
 IR Inten    --     10.9988                 8.3204                33.7521
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.01   0.04    -0.02   0.04  -0.03     0.06   0.13   0.03
     2   6    -0.08   0.02   0.03    -0.06   0.06  -0.01     0.06   0.20   0.07
     3   6    -0.11   0.06  -0.05    -0.04  -0.06   0.20    -0.13   0.00  -0.01
     4   1    -0.27   0.02  -0.13     0.38   0.04   0.41    -0.10  -0.08  -0.04
     5   1    -0.09   0.03   0.04    -0.20   0.05  -0.08    -0.41   0.07   0.01
     6   1    -0.02   0.15  -0.17    -0.26  -0.40   0.46    -0.08  -0.23  -0.08
     7   7    -0.02   0.03  -0.02    -0.02   0.00  -0.06    -0.02  -0.04   0.11
     8   1    -0.10   0.01   0.05    -0.06   0.07  -0.04     0.08   0.23  -0.07
     9   1     0.02   0.05  -0.06    -0.01  -0.02  -0.03    -0.12  -0.25   0.47
    10   1     0.01   0.06   0.02    -0.03  -0.01  -0.08    -0.03  -0.33  -0.22
    11   8     0.00   0.01   0.00     0.10   0.02  -0.15    -0.04  -0.09  -0.02
    12   1    -0.01   0.03  -0.05     0.07   0.13  -0.23     0.01   0.13   0.18
    13   8    -0.05  -0.03   0.10    -0.01  -0.05   0.05     0.04   0.00  -0.13
    14  29     0.16  -0.04  -0.07     0.01   0.00   0.00     0.05   0.07   0.00
    15  17     0.00   0.03   0.01     0.00   0.01   0.00    -0.05  -0.15  -0.02
    16   6    -0.08   0.02   0.02    -0.01   0.00   0.00     0.00   0.00  -0.01
    17   6    -0.18   0.01   0.00    -0.01   0.00   0.00     0.00   0.00  -0.01
    18   6    -0.19   0.07   0.10    -0.01   0.00   0.00     0.00   0.01   0.01
    19   1    -0.33  -0.12   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
    20   1    -0.01   0.27   0.02    -0.01   0.00   0.00     0.02   0.01   0.01
    21   1    -0.23   0.08   0.42     0.00   0.00   0.00    -0.01   0.01   0.02
    22   7    -0.06  -0.08   0.03     0.00   0.00   0.00    -0.01  -0.01   0.00
    23   1    -0.21  -0.02  -0.02    -0.01   0.00   0.00    -0.01  -0.01  -0.02
    24   1     0.02  -0.03   0.06     0.00  -0.01  -0.01    -0.01  -0.01   0.01
    25   1    -0.06  -0.14   0.04    -0.01   0.00   0.00    -0.02  -0.02   0.01
    26   8     0.10  -0.10  -0.09     0.00   0.00   0.00    -0.01   0.00   0.01
    27   1     0.30  -0.03  -0.05     0.00   0.00   0.00    -0.02  -0.02   0.02
    28   8    -0.02   0.10   0.14     0.00   0.00   0.00     0.00  -0.01  -0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --    361.3757               376.0353               506.9934
 Red. masses --      7.6410                 2.5573                 3.0333
 Frc consts  --      0.5879                 0.2131                 0.4594
 IR Inten    --     30.9131                 5.3838                 5.4781
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.12  -0.02     0.00   0.00   0.00    -0.08   0.02   0.01
     2   6    -0.08  -0.18  -0.05     0.00   0.00   0.00     0.04   0.01   0.08
     3   6     0.09   0.02   0.00     0.00   0.00   0.00     0.00   0.00  -0.05
     4   1     0.02   0.10   0.02    -0.01   0.00   0.00    -0.18   0.06  -0.09
     5   1     0.36  -0.05  -0.01    -0.01   0.00   0.00    -0.08   0.03  -0.08
     6   1     0.07   0.25   0.03     0.00   0.00  -0.01     0.14  -0.07  -0.23
     7   7     0.04   0.09  -0.11     0.00   0.00   0.00     0.15  -0.06   0.00
     8   1    -0.08  -0.23   0.12     0.00   0.00   0.00     0.04   0.01   0.10
     9   1     0.02   0.27  -0.37     0.01   0.00  -0.01     0.20  -0.14   0.10
    10   1     0.13   0.29   0.14     0.00   0.00   0.00     0.20  -0.16  -0.08
    11   8     0.05   0.11   0.00     0.00   0.00   0.00     0.01   0.03  -0.09
    12   1    -0.01  -0.13  -0.26     0.00   0.00   0.00    -0.02   0.16  -0.18
    13   8    -0.06  -0.01   0.17     0.00   0.00   0.00    -0.08  -0.02   0.05
    14  29     0.06   0.17   0.03     0.00   0.01   0.00     0.00  -0.01  -0.01
    15  17    -0.09  -0.26  -0.03     0.00  -0.01   0.00     0.01   0.02   0.00
    16   6    -0.01  -0.02  -0.04    -0.02  -0.09   0.12     0.09   0.01  -0.03
    17   6     0.01  -0.02  -0.04     0.04  -0.11   0.16    -0.02  -0.10   0.01
    18   6     0.02   0.02   0.01     0.11   0.06  -0.03     0.03   0.04   0.01
    19   1     0.01   0.02   0.01     0.41   0.15  -0.04     0.15   0.10   0.02
    20   1     0.07   0.03   0.01     0.03   0.06  -0.06     0.19   0.12   0.01
    21   1    -0.02   0.04   0.03    -0.04   0.18  -0.23    -0.18   0.21   0.04
    22   7    -0.02  -0.01  -0.01    -0.03  -0.03  -0.09    -0.19  -0.01   0.08
    23   1     0.02  -0.03  -0.05     0.03   0.02   0.26    -0.02  -0.16  -0.03
    24   1    -0.06  -0.02   0.02    -0.13  -0.20  -0.41    -0.28  -0.12  -0.09
    25   1    -0.04  -0.03   0.00    -0.15   0.34  -0.14    -0.37   0.15   0.10
    26   8    -0.05  -0.01   0.03     0.00  -0.04  -0.10    -0.01   0.07   0.08
    27   1    -0.10  -0.07   0.05    -0.01   0.22  -0.30    -0.18  -0.01   0.06
    28   8    -0.01  -0.04  -0.03    -0.08   0.10   0.07     0.08  -0.03  -0.08
                     22                     23                     24
                      A                      A                      A
 Frequencies --    512.2468               523.2432               546.4076
 Red. masses --      3.0585                 2.3897                 5.2468
 Frc consts  --      0.4728                 0.3855                 0.9229
 IR Inten    --      4.0639                64.1495                47.7870
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10   0.00  -0.03     0.02  -0.05  -0.05     0.01   0.00   0.00
     2   6     0.06  -0.03   0.11    -0.02  -0.05   0.02     0.00  -0.01   0.00
     3   6     0.03  -0.02  -0.04     0.02  -0.02   0.04     0.01   0.00   0.00
     4   1    -0.15   0.08  -0.06     0.10   0.00   0.09     0.01   0.01   0.01
     5   1     0.00   0.01  -0.11     0.10  -0.03   0.02     0.02   0.00   0.00
     6   1     0.18  -0.06  -0.22    -0.05   0.06   0.13     0.00   0.01   0.01
     7   7     0.11  -0.04   0.14    -0.13   0.06   0.18    -0.01   0.00   0.01
     8   1     0.10  -0.07   0.19     0.01  -0.08   0.09     0.00  -0.01  -0.01
     9   1     0.06  -0.12   0.28    -0.29   0.08   0.19     0.01   0.03  -0.04
    10   1     0.15  -0.18   0.00    -0.16   0.04   0.14    -0.04   0.05   0.05
    11   8     0.03   0.10  -0.14     0.03   0.08   0.00     0.01  -0.01   0.00
    12   1    -0.05  -0.08  -0.48    -0.05  -0.66  -0.41     0.02   0.16   0.08
    13   8    -0.11   0.02  -0.01     0.01   0.05  -0.11     0.00   0.00   0.00
    14  29    -0.02   0.00   0.02     0.02  -0.02  -0.03     0.03  -0.01  -0.01
    15  17     0.00   0.00   0.00     0.00  -0.01   0.00    -0.01   0.00   0.00
    16   6    -0.06  -0.01   0.03     0.04   0.01   0.00    -0.04  -0.09   0.02
    17   6     0.01   0.07   0.00    -0.01  -0.03   0.02     0.06   0.11   0.11
    18   6    -0.01  -0.03  -0.01     0.00   0.02   0.01     0.05   0.02   0.01
    19   1    -0.09  -0.07  -0.02     0.05   0.04   0.01     0.10  -0.03  -0.04
    20   1    -0.13  -0.08  -0.01     0.05   0.05   0.00    -0.07   0.04  -0.04
    21   1     0.13  -0.14  -0.03    -0.08   0.08   0.01     0.10  -0.02  -0.03
    22   7     0.13   0.02  -0.05    -0.07  -0.01   0.03    -0.12   0.33   0.21
    23   1     0.02   0.12   0.03    -0.02  -0.05   0.00     0.09   0.19   0.15
    24   1     0.17   0.11   0.11    -0.10  -0.05  -0.03    -0.25   0.34   0.41
    25   1     0.30  -0.13  -0.07    -0.11   0.05   0.03     0.01   0.13   0.21
    26   8     0.00  -0.06  -0.06     0.01   0.03   0.02     0.02  -0.14  -0.16
    27   1     0.12   0.02  -0.06    -0.06   0.03   0.00     0.18   0.13  -0.30
    28   8    -0.06   0.01   0.05     0.03  -0.01  -0.03    -0.10  -0.18  -0.12
                     25                     26                     27
                      A                      A                      A
 Frequencies --    547.2973               617.2312               621.5003
 Red. masses --      1.5648                 2.8895                 2.5180
 Frc consts  --      0.2762                 0.6486                 0.5731
 IR Inten    --     42.3767                20.7715                46.9414
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01  -0.01    -0.03   0.09   0.01    -0.02   0.06   0.01
     2   6     0.01  -0.07  -0.01     0.08   0.09  -0.09     0.05   0.06  -0.06
     3   6     0.08  -0.03  -0.01     0.13  -0.05  -0.06     0.08  -0.04  -0.04
     4   1     0.09   0.04   0.02     0.23  -0.12  -0.06     0.15  -0.07  -0.03
     5   1     0.20  -0.05  -0.04     0.11  -0.06  -0.02     0.07  -0.04  -0.02
     6   1     0.04   0.03   0.04     0.07  -0.04   0.02     0.04  -0.03   0.01
     7   7    -0.07   0.04   0.11    -0.03   0.09   0.00    -0.03   0.04   0.02
     8   1     0.05  -0.08  -0.01     0.18   0.08  -0.17     0.11   0.06  -0.12
     9   1    -0.18   0.07   0.08    -0.29  -0.04   0.29    -0.13  -0.01   0.12
    10   1    -0.10   0.05   0.12    -0.05  -0.15  -0.27    -0.11  -0.03  -0.08
    11   8     0.00  -0.03  -0.07    -0.09   0.01   0.00    -0.06   0.01  -0.01
    12   1     0.07   0.84   0.32    -0.10  -0.28  -0.06    -0.07  -0.20  -0.05
    13   8    -0.03   0.04   0.01    -0.02  -0.12   0.15    -0.02  -0.07   0.08
    14  29     0.01   0.00  -0.01     0.00   0.00   0.00     0.01  -0.01  -0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01   0.01   0.00     0.06  -0.03   0.05    -0.08   0.03  -0.06
    17   6    -0.01  -0.01   0.00    -0.04   0.02   0.05     0.05  -0.04  -0.06
    18   6    -0.01   0.00   0.00    -0.10   0.03   0.01     0.14  -0.03  -0.02
    19   1     0.00   0.01   0.00    -0.13   0.03   0.02     0.20  -0.03  -0.03
    20   1     0.01   0.01   0.00    -0.12   0.00   0.02     0.18   0.01  -0.03
    21   1    -0.02   0.02   0.00    -0.07   0.00   0.01     0.07   0.02  -0.01
    22   7    -0.01  -0.02  -0.01     0.04  -0.03  -0.01    -0.09   0.05  -0.01
    23   1    -0.01  -0.02   0.00    -0.10   0.08   0.11     0.15  -0.11  -0.12
    24   1    -0.01  -0.02  -0.01     0.11  -0.04  -0.11    -0.24   0.10   0.28
    25   1     0.00  -0.01  -0.01     0.03   0.07  -0.02     0.08  -0.18  -0.01
    26   8     0.00   0.02   0.01     0.05   0.02   0.01    -0.07  -0.02  -0.01
    27   1    -0.02   0.01   0.01    -0.15   0.33  -0.31     0.20  -0.43   0.41
    28   8     0.01   0.01   0.00     0.01  -0.06  -0.08    -0.01   0.09   0.10
                     28                     29                     30
                      A                      A                      A
 Frequencies --    636.7049               691.2143               695.3399
 Red. masses --      1.3523                 1.7603                 1.5978
 Frc consts  --      0.3230                 0.4955                 0.4552
 IR Inten    --      2.0283               112.2024                34.8594
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00     0.00  -0.01   0.00     0.01  -0.10  -0.04
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03   0.00
     3   6     0.01  -0.01   0.00    -0.01   0.00   0.00    -0.04   0.02   0.02
     4   1     0.02   0.00   0.00    -0.01   0.00   0.00    -0.03   0.01   0.02
     5   1     0.02  -0.01  -0.01    -0.01   0.01   0.01     0.00   0.00   0.03
     6   1     0.01   0.00   0.00    -0.01   0.00   0.00    -0.06   0.06   0.04
     7   7     0.00   0.02   0.00     0.01   0.00  -0.01     0.05   0.14  -0.05
     8   1     0.02  -0.01   0.00    -0.01   0.00   0.01    -0.03  -0.07   0.16
     9   1    -0.06  -0.01   0.06    -0.01  -0.01   0.01    -0.40  -0.08   0.43
    10   1     0.03  -0.04  -0.05     0.02  -0.02  -0.02     0.40  -0.37  -0.48
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.03
    12   1     0.00   0.00  -0.01     0.01   0.01   0.01     0.04   0.11   0.10
    13   8     0.00   0.00   0.01     0.00   0.00   0.00     0.02   0.04   0.01
    14  29    -0.01   0.01  -0.01     0.00   0.00   0.01    -0.01  -0.02   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.05   0.04  -0.03     0.03   0.03   0.05    -0.01   0.00  -0.01
    17   6     0.01   0.03   0.01    -0.03  -0.03   0.12     0.00   0.00  -0.01
    18   6     0.01  -0.01  -0.01    -0.05   0.01   0.01     0.02   0.00   0.00
    19   1     0.00  -0.04  -0.03     0.11  -0.02  -0.04     0.02   0.00   0.00
    20   1    -0.07   0.00  -0.03    -0.13   0.07  -0.04     0.03   0.00   0.00
    21   1     0.06  -0.05  -0.02    -0.09   0.05  -0.06     0.01   0.00   0.00
    22   7     0.07  -0.03   0.11    -0.02  -0.03  -0.08    -0.02   0.01   0.00
    23   1     0.02  -0.05  -0.04    -0.01   0.01   0.15     0.02   0.00  -0.01
    24   1     0.25  -0.17  -0.47    -0.14   0.01   0.15    -0.03   0.03   0.05
    25   1    -0.43   0.39   0.16     0.33  -0.12  -0.16     0.03  -0.04  -0.01
    26   8    -0.01   0.00  -0.04     0.03   0.09  -0.05     0.00  -0.01   0.00
    27   1     0.31  -0.28   0.31     0.54  -0.36   0.51    -0.03   0.01  -0.03
    28   8    -0.02  -0.03   0.00    -0.03  -0.06  -0.09     0.00   0.01   0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --    779.5119               781.5624               849.1747
 Red. masses --      4.3425                 3.4916                 2.5107
 Frc consts  --      1.5547                 1.2566                 1.0667
 IR Inten    --      3.7224                57.8323                24.6619
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.23   0.30     0.01  -0.06  -0.08    -0.01  -0.03   0.00
     2   6    -0.06  -0.09   0.03     0.02   0.03  -0.01     0.01   0.02   0.00
     3   6     0.04  -0.05  -0.02    -0.01   0.01   0.00     0.02   0.00  -0.01
     4   1    -0.08   0.23   0.08     0.02  -0.07  -0.02     0.04  -0.06  -0.03
     5   1     0.34  -0.08  -0.22    -0.10   0.02   0.06    -0.05   0.01   0.03
     6   1     0.08   0.12  -0.06    -0.02  -0.04   0.01     0.02  -0.05  -0.01
     7   7    -0.03   0.07  -0.10     0.01  -0.02   0.02    -0.01   0.00  -0.01
     8   1     0.16  -0.06  -0.29    -0.04   0.02   0.07    -0.03   0.03   0.03
     9   1    -0.26   0.06  -0.02     0.09  -0.02  -0.02     0.01  -0.01   0.00
    10   1     0.21  -0.07  -0.15    -0.07   0.03   0.06    -0.04   0.01  -0.01
    11   8     0.15  -0.11   0.05    -0.04   0.03  -0.01     0.02   0.00   0.01
    12   1     0.06  -0.06  -0.34    -0.01   0.02   0.09     0.01   0.02  -0.03
    13   8    -0.13  -0.01  -0.15     0.03   0.00   0.04    -0.02   0.01   0.00
    14  29     0.00  -0.01   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.06   0.08  -0.02    -0.19   0.26  -0.07     0.04  -0.06   0.20
    17   6     0.00   0.00   0.01    -0.01   0.00   0.02     0.00   0.04  -0.17
    18   6     0.03  -0.01   0.00     0.09  -0.03   0.00     0.11  -0.02  -0.05
    19   1     0.09  -0.03  -0.03     0.26  -0.10  -0.08    -0.31   0.11   0.13
    20   1    -0.01   0.02  -0.03    -0.06   0.05  -0.10     0.47  -0.21   0.17
    21   1     0.03  -0.01  -0.03     0.09  -0.02  -0.08     0.16  -0.07   0.19
    22   7    -0.02  -0.02  -0.02    -0.05  -0.07  -0.04    -0.05  -0.05   0.01
    23   1     0.05  -0.07  -0.05     0.16  -0.23  -0.17    -0.27   0.15  -0.05
    24   1    -0.05  -0.01   0.03    -0.11  -0.09  -0.01     0.04   0.00   0.02
    25   1     0.03  -0.05  -0.03     0.00  -0.05  -0.05    -0.26  -0.17   0.08
    26   8     0.05   0.01   0.02     0.15   0.03   0.07     0.04   0.09  -0.02
    27   1     0.07   0.20  -0.11     0.21   0.59  -0.33     0.37   0.18   0.06
    28   8    -0.03  -0.05   0.01    -0.08  -0.16   0.04    -0.12  -0.03  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --    852.2875               969.1058               977.4101
 Red. masses --      3.0295                 2.1006                 2.0360
 Frc consts  --      1.2966                 1.1624                 1.1460
 IR Inten    --      6.5349                10.4865                 4.1139
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09   0.20  -0.05     0.04   0.04  -0.03     0.00   0.00   0.00
     2   6    -0.06  -0.16   0.00    -0.02  -0.02   0.17     0.00   0.00   0.01
     3   6    -0.13   0.01   0.05     0.12  -0.05   0.08     0.01   0.00   0.00
     4   1    -0.28   0.38   0.19    -0.38   0.11  -0.03    -0.02   0.00   0.00
     5   1     0.31  -0.05  -0.18    -0.17   0.07  -0.14    -0.02   0.01  -0.01
     6   1    -0.16   0.32   0.08     0.50  -0.36  -0.41     0.03  -0.02  -0.02
     7   7     0.08   0.00   0.05    -0.12   0.03  -0.10    -0.01   0.00  -0.01
     8   1     0.20  -0.20  -0.15    -0.22   0.03   0.22    -0.02   0.00   0.01
     9   1    -0.07   0.05   0.02    -0.13   0.04  -0.12    -0.01   0.00  -0.01
    10   1     0.30  -0.05   0.09     0.05  -0.01  -0.07     0.00   0.01   0.00
    11   8    -0.13   0.03  -0.09    -0.05   0.02  -0.04     0.00   0.00   0.00
    12   1    -0.05  -0.17   0.21    -0.02  -0.05   0.08     0.00   0.00   0.00
    13   8     0.13  -0.08   0.04     0.07  -0.01   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00  -0.01   0.03     0.00   0.00   0.00     0.01   0.00  -0.04
    17   6     0.00   0.01  -0.03     0.00  -0.01   0.00    -0.05   0.14   0.08
    18   6     0.02   0.00  -0.01    -0.01   0.00   0.00     0.13   0.08   0.03
    19   1    -0.05   0.02   0.02     0.02   0.01   0.00    -0.19  -0.15  -0.06
    20   1     0.08  -0.04   0.03     0.01   0.01   0.00    -0.31  -0.11   0.02
    21   1     0.03  -0.01   0.03    -0.04   0.02   0.00     0.66  -0.33   0.02
    22   7    -0.01  -0.01   0.00     0.01   0.01   0.00    -0.11  -0.12  -0.01
    23   1    -0.04   0.03  -0.01     0.02  -0.01  -0.01    -0.26   0.19   0.14
    24   1     0.01   0.00   0.00     0.00   0.01   0.01    -0.04  -0.11  -0.06
    25   1    -0.05  -0.03   0.02     0.00   0.00   0.00     0.04  -0.07  -0.07
    26   8     0.01   0.01   0.00     0.00   0.00   0.00    -0.02  -0.03  -0.01
    27   1     0.06   0.04   0.00     0.01   0.01   0.00    -0.16  -0.13   0.00
    28   8    -0.02  -0.01   0.00     0.00   0.00   0.00     0.05   0.01  -0.03
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1068.5817              1069.8204              1095.0774
 Red. masses --      1.4608                 1.3627                 1.4824
 Frc consts  --      0.9828                 0.9189                 1.0474
 IR Inten    --      1.1305                 4.0042                91.8359
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.07  -0.04     0.00   0.00   0.00     0.01   0.00   0.00
     2   6     0.11   0.06   0.01     0.01   0.00   0.00    -0.07   0.06   0.10
     3   6    -0.07  -0.06   0.07     0.00   0.00   0.00     0.01  -0.07  -0.09
     4   1    -0.33   0.38   0.20    -0.01   0.02   0.01     0.27  -0.03   0.02
     5   1     0.29  -0.07  -0.24     0.02  -0.01  -0.01     0.34  -0.17  -0.02
     6   1     0.06   0.21  -0.08     0.00   0.02   0.00    -0.16   0.16   0.14
     7   7    -0.04   0.01  -0.05     0.00   0.00   0.00    -0.09   0.02  -0.01
     8   1     0.48  -0.04  -0.08     0.03   0.00   0.00     0.07  -0.02   0.22
     9   1     0.14  -0.10   0.07     0.02  -0.01   0.00     0.66  -0.14   0.00
    10   1    -0.41   0.05  -0.16    -0.02   0.00  -0.01     0.32  -0.19  -0.10
    11   8     0.02   0.00   0.02     0.00   0.00   0.00    -0.01   0.01  -0.02
    12   1     0.01   0.04  -0.01     0.00   0.00   0.00     0.01  -0.02   0.05
    13   8    -0.02   0.01   0.01     0.00   0.00   0.00     0.02   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.03  -0.05   0.05     0.00   0.00   0.00
    17   6     0.00  -0.01   0.00     0.03   0.07  -0.07     0.01  -0.01   0.00
    18   6     0.00   0.00  -0.01    -0.02   0.00   0.09     0.00   0.01   0.00
    19   1    -0.03   0.01   0.01     0.40  -0.14  -0.10    -0.04   0.00  -0.01
    20   1     0.02  -0.01   0.01    -0.37   0.21  -0.15    -0.03  -0.01   0.01
    21   1     0.01  -0.01   0.01    -0.04   0.03  -0.21     0.03  -0.02   0.00
    22   7     0.00   0.00   0.00    -0.04  -0.05  -0.02     0.00   0.00   0.00
    23   1    -0.03  -0.01   0.01     0.47   0.09  -0.12    -0.01  -0.02   0.00
    24   1    -0.02  -0.01   0.00     0.21   0.10   0.05    -0.06  -0.02   0.03
    25   1     0.02   0.02  -0.01    -0.34  -0.31   0.11    -0.01   0.01   0.00
    26   8     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.02   0.02  -0.01     0.01   0.01   0.00
    28   8     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1098.1656              1173.8839              1183.8129
 Red. masses --      1.5038                 2.2609                 2.8078
 Frc consts  --      1.0685                 1.8356                 2.3184
 IR Inten    --     57.0989               199.4981                61.8831
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.05
     2   6     0.00  -0.01  -0.01     0.01  -0.01   0.01     0.26  -0.15   0.08
     3   6     0.00   0.01   0.01     0.00   0.01   0.00    -0.07   0.15  -0.01
     4   1    -0.02   0.00   0.00     0.02  -0.01   0.00     0.21  -0.18  -0.08
     5   1    -0.03   0.02   0.00    -0.02   0.01   0.02    -0.35   0.14   0.34
     6   1     0.02  -0.02  -0.01    -0.02   0.00   0.01    -0.22  -0.01   0.18
     7   7     0.01   0.00   0.00    -0.01   0.00  -0.01    -0.15   0.01  -0.07
     8   1    -0.02   0.00  -0.02     0.03  -0.01   0.01     0.44  -0.22   0.10
     9   1    -0.07   0.01   0.01     0.01   0.00  -0.02     0.06   0.04  -0.21
    10   1    -0.02   0.01   0.00     0.02  -0.01   0.00     0.25  -0.12  -0.07
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.02  -0.04
    12   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.06   0.08  -0.15
    13   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00  -0.01   0.02    -0.01   0.02   0.01     0.00   0.00   0.00
    17   6     0.14  -0.05  -0.03     0.22   0.08   0.00    -0.01  -0.01   0.00
    18   6    -0.07   0.11   0.00    -0.10   0.01  -0.06     0.01   0.00   0.00
    19   1    -0.33  -0.05  -0.07    -0.25   0.15   0.06     0.01  -0.01  -0.01
    20   1    -0.35  -0.04   0.02     0.14  -0.01   0.02    -0.02   0.00   0.00
    21   1     0.24  -0.13   0.00    -0.16   0.06   0.06     0.02  -0.01   0.00
    22   7     0.05   0.00  -0.02    -0.15  -0.09   0.06     0.01   0.01  -0.01
    23   1     0.08  -0.21  -0.13     0.40   0.02  -0.07    -0.04  -0.01   0.00
    24   1    -0.62  -0.22   0.22     0.21  -0.10  -0.31    -0.02   0.01   0.03
    25   1    -0.26   0.07   0.06     0.59   0.08  -0.19    -0.04  -0.01   0.01
    26   8     0.00   0.01   0.00    -0.04  -0.04   0.00     0.00   0.00   0.00
    27   1     0.08   0.06   0.00     0.17   0.11  -0.02    -0.01  -0.01   0.00
    28   8    -0.02   0.00   0.01     0.00   0.01   0.01     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1215.1056              1227.3683              1234.5309
 Red. masses --      1.4648                 1.2570                 1.4358
 Frc consts  --      1.2742                 1.1157                 1.2893
 IR Inten    --     42.0737                49.3562                94.3293
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.05  -0.01    -0.03   0.03  -0.06
     2   6     0.00   0.00   0.00     0.01   0.04  -0.08     0.02  -0.02  -0.06
     3   6     0.00   0.00   0.00     0.00  -0.01   0.06     0.02   0.02   0.04
     4   1     0.00   0.00   0.00    -0.13   0.08   0.04    -0.14   0.01  -0.03
     5   1     0.00   0.00   0.00    -0.03   0.04  -0.10    -0.14   0.07  -0.02
     6   1     0.00   0.00   0.00     0.15  -0.03  -0.13     0.07  -0.08  -0.04
     7   7     0.00   0.00   0.00    -0.05   0.00   0.06    -0.04   0.01   0.03
     8   1     0.00   0.00   0.00     0.01   0.16  -0.48     0.08  -0.03  -0.10
     9   1     0.01   0.00   0.00     0.16   0.09  -0.17     0.22   0.00  -0.04
    10   1     0.01   0.00   0.00     0.61  -0.17   0.13     0.24  -0.11   0.01
    11   8     0.00   0.00   0.00    -0.02  -0.01   0.03     0.09   0.00  -0.01
    12   1     0.00  -0.01   0.01    -0.11   0.19  -0.34     0.28  -0.41   0.73
    13   8     0.00   0.00   0.00     0.01   0.00   0.01    -0.10   0.01   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.03  -0.06   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    17   6    -0.06  -0.07  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.03   0.04   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.09  -0.18  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    20   1    -0.27   0.05  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.22  -0.10  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    22   7    -0.02   0.05   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.11  -0.40  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.15   0.00  -0.24     0.00   0.00   0.00     0.00   0.00   0.01
    25   1     0.56   0.26  -0.15     0.00   0.00   0.00    -0.01   0.00   0.00
    26   8     0.02   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.02   0.01   0.01     0.01   0.00   0.00     0.01   0.01   0.00
    28   8    -0.04   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1261.0566              1285.0921              1298.2406
 Red. masses --      1.7730                 1.4996                 1.5309
 Frc consts  --      1.6612                 1.4591                 1.5203
 IR Inten    --    126.5455                35.1460                 9.2411
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.05   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.07  -0.08  -0.12     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.03   0.05   0.06     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.12  -0.08  -0.07    -0.01   0.00   0.00
     5   1     0.00   0.00   0.00    -0.21   0.11   0.02    -0.01   0.01   0.00
     6   1     0.00   0.00   0.00     0.15  -0.18  -0.10     0.01  -0.01   0.00
     7   7     0.00   0.00   0.00    -0.01   0.06   0.03     0.00   0.00   0.00
     8   1     0.01   0.00   0.00     0.15  -0.27   0.23     0.01  -0.01   0.01
     9   1     0.00   0.00  -0.01     0.59  -0.20   0.25     0.04  -0.01   0.01
    10   1     0.02   0.00   0.01    -0.28  -0.06  -0.22     0.00  -0.01  -0.01
    11   8     0.00   0.00   0.00    -0.01  -0.02   0.03     0.00   0.00   0.00
    12   1     0.01  -0.01   0.02    -0.08   0.13  -0.25     0.00   0.01  -0.01
    13   8     0.00   0.00   0.00     0.02  -0.01  -0.01     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.03  -0.04  -0.05     0.00   0.00   0.00     0.01  -0.01   0.02
    17   6     0.04  -0.04   0.02     0.00  -0.01   0.00     0.02   0.16  -0.05
    18   6    -0.01   0.03  -0.03     0.00   0.00   0.00    -0.01  -0.09   0.04
    19   1    -0.19   0.05   0.01    -0.02   0.00   0.00     0.29   0.02   0.04
    20   1     0.00  -0.06   0.03     0.00  -0.01   0.00     0.09   0.16  -0.09
    21   1     0.05  -0.02   0.06     0.01   0.00   0.00    -0.24   0.11  -0.09
    22   7    -0.03   0.01   0.01     0.00   0.00   0.00     0.03  -0.06   0.03
    23   1     0.23   0.12   0.10     0.02   0.01   0.01    -0.28   0.03  -0.11
    24   1     0.19   0.09  -0.04     0.03   0.02  -0.01    -0.55  -0.32   0.05
    25   1    -0.02  -0.10   0.02     0.00  -0.01   0.00     0.17   0.28  -0.07
    26   8     0.15   0.08  -0.03     0.00   0.00   0.00     0.04   0.01  -0.03
    27   1    -0.71  -0.51   0.06     0.01   0.00   0.00    -0.30  -0.22   0.00
    28   8    -0.10  -0.03   0.05     0.00   0.00   0.00    -0.03  -0.01   0.01
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1369.7339              1381.2799              1431.5998
 Red. masses --      1.4942                 1.5542                 1.8938
 Frc consts  --      1.6517                 1.7471                 2.2868
 IR Inten    --      5.1443                50.2356               194.3275
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.09   0.06     0.04  -0.10   0.18
     2   6     0.00   0.00   0.00    -0.14   0.01   0.08     0.07  -0.07  -0.02
     3   6     0.00   0.00   0.00     0.05   0.06  -0.01    -0.03  -0.01   0.01
     4   1     0.00   0.00   0.00     0.06  -0.18  -0.13    -0.01   0.01   0.03
     5   1     0.00   0.00   0.00    -0.04   0.05   0.08     0.05  -0.02  -0.04
     6   1     0.00   0.00   0.00     0.04  -0.22   0.00     0.01   0.02  -0.04
     7   7     0.00   0.00   0.00     0.03   0.00  -0.02     0.00   0.07   0.01
     8   1     0.00   0.00   0.01     0.70  -0.09  -0.55    -0.59   0.26  -0.40
     9   1     0.00   0.00   0.00    -0.05  -0.03   0.06     0.35  -0.08   0.14
    10   1     0.00   0.00   0.00    -0.08   0.06   0.02    -0.24  -0.03  -0.21
    11   8     0.00   0.00   0.00    -0.02   0.03  -0.05    -0.05   0.06  -0.10
    12   1     0.00   0.00   0.00     0.02  -0.07   0.13     0.03  -0.12   0.21
    13   8     0.00   0.00   0.00     0.02   0.01  -0.01     0.01   0.01  -0.02
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.04   0.01   0.07     0.00   0.00   0.00     0.00  -0.01  -0.01
    17   6    -0.13   0.07   0.07     0.00   0.00   0.00    -0.02  -0.01  -0.01
    18   6     0.02   0.01  -0.07     0.00   0.00   0.00     0.01   0.00   0.00
    19   1    -0.09   0.10   0.02     0.00   0.00   0.00    -0.01  -0.01  -0.01
    20   1     0.18  -0.13   0.06     0.00   0.00   0.00     0.00  -0.01   0.00
    21   1     0.06  -0.03   0.17     0.00   0.00   0.00     0.00   0.01  -0.01
    22   7     0.03  -0.02  -0.01     0.00   0.00   0.00     0.01   0.00   0.01
    23   1     0.69  -0.41  -0.39     0.00  -0.01   0.00     0.09   0.11   0.05
    24   1    -0.13  -0.05   0.09     0.00   0.00   0.00    -0.05  -0.03   0.01
    25   1    -0.02   0.09  -0.01    -0.01   0.00   0.00     0.03   0.04  -0.01
    26   8    -0.01  -0.02  -0.02     0.00   0.00   0.00     0.00   0.01   0.00
    27   1    -0.12  -0.09  -0.02     0.00   0.00   0.00     0.02   0.02   0.00
    28   8     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1432.9769              1479.3324              1481.2376
 Red. masses --      1.3824                 1.2693                 1.4657
 Frc consts  --      1.6725                 1.6365                 1.8947
 IR Inten    --     41.8060                 7.4310                69.3705
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.02     0.00   0.00   0.00     0.03  -0.03   0.10
     2   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.01   0.06  -0.09
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.03   0.07
     4   1     0.00   0.00  -0.01     0.01  -0.01   0.00     0.29  -0.36  -0.02
     5   1    -0.01   0.00   0.01     0.01   0.00  -0.01     0.30   0.02  -0.35
     6   1     0.00  -0.01   0.01     0.01   0.00  -0.01     0.27  -0.02  -0.35
     7   7     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.03   0.00
     8   1     0.08  -0.03   0.04     0.00  -0.01   0.02     0.16  -0.16   0.46
     9   1    -0.05   0.01  -0.02     0.00   0.00   0.00    -0.14   0.05  -0.09
    10   1     0.03   0.00   0.03     0.01   0.00   0.00     0.15  -0.01   0.10
    11   8     0.01  -0.01   0.01     0.00   0.00   0.00    -0.02   0.02  -0.05
    12   1     0.00   0.01  -0.03     0.00   0.00   0.00     0.02  -0.05   0.13
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.03  -0.07  -0.06    -0.01  -0.05  -0.03     0.00   0.00   0.00
    17   6    -0.10  -0.04  -0.07     0.00   0.03   0.02     0.00   0.00   0.00
    18   6     0.03   0.01   0.00     0.13  -0.04  -0.01     0.00   0.00   0.00
    19   1    -0.06  -0.07  -0.04    -0.47   0.06   0.18     0.02   0.00  -0.01
    20   1    -0.02  -0.05   0.03    -0.54  -0.02  -0.19     0.02   0.00   0.01
    21   1     0.00   0.03  -0.03    -0.45   0.39   0.10     0.02  -0.01  -0.01
    22   7     0.03  -0.02   0.05     0.00   0.00  -0.01     0.00   0.00   0.00
    23   1     0.50   0.60   0.28    -0.04  -0.12  -0.08     0.00   0.01   0.01
    24   1    -0.27  -0.17   0.03     0.03   0.02  -0.01     0.00   0.00   0.00
    25   1     0.20   0.24  -0.04    -0.01  -0.02   0.00     0.00   0.00   0.00
    26   8     0.01   0.04   0.03     0.01   0.02   0.01     0.00   0.00   0.00
    27   1     0.17   0.15   0.01     0.06   0.06   0.00     0.00   0.00   0.00
    28   8     0.00   0.01   0.01     0.00   0.01   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1499.4067              1529.0932              1553.1150
 Red. masses --      1.4860                 1.8357                 1.0487
 Frc consts  --      1.9683                 2.5288                 1.4904
 IR Inten    --     41.7614                42.5716                13.2636
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.05  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.02  -0.05   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.09   0.08   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.27  -0.24  -0.02     0.00   0.00   0.00     0.00   0.02   0.01
     5   1     0.58  -0.13   0.09     0.01   0.00   0.01     0.01  -0.01   0.03
     6   1     0.14  -0.46  -0.27     0.00  -0.01   0.00     0.00  -0.02  -0.01
     7   7     0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.16   0.12  -0.30     0.00   0.00   0.00     0.00   0.00   0.01
     9   1     0.07  -0.03   0.07    -0.01   0.00   0.00     0.00   0.00   0.00
    10   1    -0.12   0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.03  -0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.01   0.01  -0.06     0.00   0.00  -0.01     0.00   0.00   0.00
    13   8    -0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.06   0.19   0.12     0.01   0.01   0.01
    17   6     0.00   0.00   0.00    -0.01  -0.06  -0.05    -0.02  -0.03   0.00
    18   6     0.00   0.00   0.00     0.05   0.03   0.05     0.00  -0.04   0.02
    19   1     0.00   0.00   0.00    -0.41  -0.45  -0.20    -0.32   0.31   0.31
    20   1     0.00   0.00   0.00     0.05  -0.08   0.10     0.14   0.59  -0.35
    21   1     0.00   0.00   0.01    -0.22   0.25  -0.48     0.23  -0.18  -0.35
    22   7     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.01   0.00
    23   1     0.00  -0.01  -0.01     0.08   0.20   0.11     0.07   0.01   0.02
    24   1     0.00   0.00   0.00    -0.01  -0.03  -0.04    -0.01   0.00   0.00
    25   1     0.00   0.00   0.00     0.04  -0.01   0.00     0.00  -0.01   0.01
    26   8     0.00   0.00   0.00    -0.03  -0.07  -0.04     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.24  -0.21  -0.02     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00  -0.02  -0.02     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1554.3521              1564.5095              1568.8205
 Red. masses --      1.1258                 1.0645                 1.4336
 Frc consts  --      1.6026                 1.5351                 2.0789
 IR Inten    --     43.2158                19.3345                63.1181
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.05     0.00   0.01  -0.03     0.00   0.00   0.00
     2   6    -0.01   0.03  -0.06    -0.02  -0.03   0.03     0.00   0.00   0.00
     3   6    -0.01   0.00  -0.04    -0.03  -0.03  -0.01     0.00   0.00   0.00
     4   1     0.00   0.50   0.24     0.55   0.14   0.29     0.00  -0.01   0.00
     5   1     0.13  -0.19   0.64    -0.37   0.05   0.10     0.00   0.00   0.00
     6   1     0.08  -0.38  -0.14     0.31   0.41  -0.39     0.00   0.00   0.00
     7   7     0.00  -0.01   0.01     0.01   0.01   0.00     0.00   0.00   0.00
     8   1     0.06  -0.07   0.17     0.03   0.00  -0.13     0.00   0.00   0.00
     9   1    -0.04   0.03  -0.05     0.03  -0.01   0.02     0.00   0.00   0.00
    10   1     0.07  -0.02   0.02    -0.07   0.00  -0.03     0.00   0.00   0.00
    11   8    -0.01   0.01  -0.02     0.01  -0.01   0.01     0.00   0.00   0.00
    12   1     0.00  -0.04   0.04     0.01   0.00   0.02     0.00   0.00   0.00
    13   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.12   0.08
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.07  -0.07
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.03
    19   1     0.02  -0.01  -0.01     0.00   0.00   0.00     0.26   0.42   0.23
    20   1    -0.01  -0.03   0.02     0.00   0.00   0.00    -0.45   0.01  -0.16
    21   1    -0.01   0.01   0.02     0.00   0.00   0.00     0.08  -0.09   0.57
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.22   0.12
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03  -0.03
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.03  -0.01
    26   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.05  -0.03
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.13  -0.12  -0.01
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1708.7392              1717.1679              1820.3384
 Red. masses --      1.0936                 1.0995                 9.6305
 Frc consts  --      1.8812                 1.9102                18.8020
 IR Inten    --     52.3543                67.4058               712.8118
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.00   0.00     0.00   0.00   0.00     0.08   0.00  -0.02
     2   6     0.02  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.02   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
     5   1    -0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
     7   7    -0.03   0.00  -0.07     0.00   0.00  -0.01     0.01   0.00   0.00
     8   1    -0.04   0.01  -0.01    -0.01   0.00   0.00     0.01  -0.01   0.01
     9   1     0.01  -0.39   0.58     0.00  -0.05   0.08    -0.04   0.01   0.00
    10   1     0.23   0.41   0.51     0.03   0.06   0.07    -0.01   0.00  -0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    12   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.02   0.03  -0.06
    13   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.05   0.00   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.02   0.01  -0.01     0.61   0.11  -0.36
    17   6     0.00   0.00   0.00     0.02  -0.01  -0.01    -0.04   0.03   0.06
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    19   1     0.00   0.00   0.00    -0.02  -0.01   0.01     0.04  -0.01  -0.01
    20   1     0.00   0.00   0.00    -0.01   0.02  -0.01     0.01  -0.01   0.03
    21   1     0.00   0.00   0.00     0.00   0.00  -0.02    -0.02   0.01   0.02
    22   7     0.00   0.01   0.00    -0.02  -0.07  -0.02     0.00   0.01   0.00
    23   1     0.00   0.00   0.00    -0.03   0.00   0.00    -0.02   0.04   0.04
    24   1    -0.03  -0.04  -0.08     0.25   0.34   0.56    -0.07  -0.10  -0.16
    25   1     0.01  -0.09   0.02    -0.10   0.67  -0.13    -0.02  -0.23   0.04
    26   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.05   0.02
    27   1     0.00   0.00   0.00     0.01   0.00   0.00     0.33   0.25  -0.02
    28   8     0.00   0.00   0.00    -0.01   0.00   0.01    -0.35  -0.05   0.21
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1875.2873              3136.8676              3145.4257
 Red. masses --      9.9572                 1.0384                 1.0409
 Frc consts  --     20.6312                 6.0199                 6.0675
 IR Inten    --    348.7300                 5.9986                 3.6556
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.72  -0.02  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.05  -0.01   0.04     0.00   0.01   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.04  -0.03  -0.01     0.00   0.00   0.00
     4   1    -0.02  -0.02   0.00    -0.13  -0.21   0.38     0.00   0.00   0.00
     5   1     0.02  -0.01  -0.01     0.16   0.60   0.14     0.00   0.00   0.00
     6   1    -0.01  -0.01   0.03    -0.48   0.00  -0.40     0.00   0.00   0.00
     7   7     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.01  -0.01   0.02    -0.02  -0.06  -0.02     0.00   0.00   0.00
     9   1     0.02   0.08  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.12  -0.07  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.06   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.13   0.20  -0.36     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.43   0.00   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.07  -0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.03  -0.02
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.41   0.60
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.26  -0.41
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.24   0.33   0.01
    22   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.10  -0.15
    24   1     0.03   0.03   0.04     0.00   0.00   0.00     0.00  -0.01   0.00
    25   1    -0.03   0.07  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.04  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.04   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3156.4626              3161.9016              3209.9374
 Red. masses --      1.0849                 1.0829                 1.1029
 Frc consts  --      6.3687                 6.3788                 6.6957
 IR Inten    --      4.4453                 4.1414                10.5151
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.03  -0.08  -0.02     0.00   0.00   0.00     0.00  -0.01   0.00
     3   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.05  -0.03  -0.07
     4   1    -0.02  -0.03   0.05     0.00   0.00   0.00    -0.10  -0.13   0.22
     5   1    -0.02  -0.05  -0.01     0.00   0.00   0.00     0.14   0.54   0.11
     6   1    -0.10   0.00  -0.08     0.00   0.00   0.00     0.59  -0.01   0.48
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.30   0.90   0.27     0.00   0.00   0.00     0.03   0.10   0.03
     9   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.01   0.05  -0.07     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.01  -0.04   0.05     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.04  -0.09  -0.14     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.07   0.10   0.01     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.12  -0.55   0.80     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3226.6947              3228.4848              3253.4536
 Red. masses --      1.1026                 1.1034                 1.1035
 Frc consts  --      6.7638                 6.7759                 6.8822
 IR Inten    --      5.0026                 3.1275                 1.2905
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.03   0.07  -0.05     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.26  -0.38   0.71     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.13  -0.48  -0.12     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.07   0.01   0.05     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.02  -0.07  -0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.02   0.01  -0.09     0.00   0.00   0.00    -0.03  -0.08  -0.02
    19   1     0.10  -0.36   0.51     0.00   0.00   0.00    -0.03   0.08  -0.14
    20   1    -0.16   0.39   0.58     0.00   0.00   0.00    -0.11   0.23   0.38
    21   1    -0.15  -0.20  -0.03     0.00   0.00   0.00     0.53   0.69   0.03
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.02  -0.06   0.09     0.00   0.00   0.00     0.00   0.01  -0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3597.0352              3610.5428              3681.9396
 Red. masses --      1.0521                 1.0543                 1.0943
 Frc consts  --      8.0202                 8.0977                 8.7404
 IR Inten    --     26.1382                36.8137                40.9979
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00  -0.01  -0.06     0.00   0.00   0.00    -0.02  -0.08   0.01
     8   1     0.00   0.01   0.00     0.00   0.00   0.00     0.01   0.01   0.00
     9   1     0.14   0.67   0.40     0.00  -0.01  -0.01     0.09   0.50   0.32
    10   1    -0.16  -0.45   0.38     0.00   0.01  -0.01     0.21   0.57  -0.51
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.01  -0.06  -0.02     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    24   1    -0.01   0.01   0.00    -0.34   0.68  -0.31     0.00  -0.01   0.00
    25   1     0.00   0.00   0.01     0.16   0.09   0.54     0.00   0.00   0.02
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3684.1789              3900.7520              3973.2308
 Red. masses --      1.0925                 1.0655                 1.0668
 Frc consts  --      8.7366                 9.5521                 9.9224
 IR Inten    --     58.3117               191.9653               139.9221
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.01
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.97   0.02  -0.24
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7    -0.03   0.02  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.23  -0.47   0.19     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.21   0.15   0.78     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00    -0.02   0.04   0.05     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.32  -0.57  -0.75     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number 29 and mass  62.92960
 Atom    15 has atomic number 17 and mass  34.96885
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  8 and mass  15.99491
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  8 and mass  15.99491
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2359.076325270.444676213.73340
           X            0.99951  -0.02151  -0.02261
           Y            0.02221   0.99926   0.03137
           Z            0.02192  -0.03185   0.99925
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03672     0.01643     0.01394
 Rotational constants (GHZ):           0.76502     0.34243     0.29044
 Zero-point vibrational energy     610627.9 (Joules/Mol)
                                  145.94358 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     30.68    50.58    59.12    78.84   109.55
          (Kelvin)            152.15   173.86   208.13   227.46   264.54
                              296.24   304.43   340.39   349.80   416.32
                              432.08   456.63   509.02   519.94   541.03
                              729.45   737.01   752.83   786.16   787.44
                              888.06   894.20   916.08   994.50  1000.44
                             1121.54  1124.49  1221.77  1226.25  1394.33
                             1406.27  1537.45  1539.23  1575.57  1580.01
                             1688.95  1703.24  1748.26  1765.91  1776.21
                             1814.38  1848.96  1867.88  1970.74  1987.35
                             2059.75  2061.73  2128.43  2131.17  2157.31
                             2200.02  2234.58  2236.36  2250.98  2257.18
                             2458.49  2470.62  2619.06  2698.12  4513.25
                             4525.56  4541.44  4549.27  4618.38  4642.49
                             4645.06  4680.99  5175.32  5194.76  5297.48
                             5300.71  5612.31  5716.59
 
 Zero-point correction=                           0.232576 (Hartree/Particle)
 Thermal correction to Energy=                    0.249678
 Thermal correction to Enthalpy=                  0.250623
 Thermal correction to Gibbs Free Energy=         0.184804
 Sum of electronic and zero-point Energies=          -2747.269021
 Sum of electronic and thermal Energies=             -2747.251918
 Sum of electronic and thermal Enthalpies=           -2747.250974
 Sum of electronic and thermal Free Energies=        -2747.316793
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.676             59.882            138.528
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.713
 Vibrational            154.898             53.920             61.693
 Vibration     1          0.593              1.985              6.507
 Vibration     2          0.594              1.982              5.515
 Vibration     3          0.594              1.981              5.206
 Vibration     4          0.596              1.976              4.636
 Vibration     5          0.599              1.965              3.988
 Vibration     6          0.605              1.945              3.345
 Vibration     7          0.609              1.932              3.087
 Vibration     8          0.616              1.908              2.741
 Vibration     9          0.621              1.894              2.572
 Vibration    10          0.631              1.862              2.289
 Vibration    11          0.640              1.831              2.080
 Vibration    12          0.643              1.823              2.030
 Vibration    13          0.655              1.785              1.828
 Vibration    14          0.659              1.774              1.780
 Vibration    15          0.686              1.694              1.478
 Vibration    16          0.693              1.673              1.415
 Vibration    17          0.704              1.640              1.324
 Vibration    18          0.730              1.567              1.149
 Vibration    19          0.736              1.552              1.116
 Vibration    20          0.747              1.521              1.055
 Vibration    21          0.862              1.235              0.641
 Vibration    22          0.867              1.223              0.628
 Vibration    23          0.878              1.199              0.602
 Vibration    24          0.902              1.148              0.552
 Vibration    25          0.903              1.146              0.550
 Vibration    26          0.977              0.995              0.421
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.991664D-85        -85.003635       -195.728103
 Total V=0       0.941072D+22         21.973623         50.596137
 Vib (Bot)       0.874406-100       -100.058287       -230.392720
 Vib (Bot)    1  0.971365D+01          0.987382          2.273532
 Vib (Bot)    2  0.588723D+01          0.769911          1.772785
 Vib (Bot)    3  0.503520D+01          0.702017          1.616454
 Vib (Bot)    4  0.377053D+01          0.576402          1.327215
 Vib (Bot)    5  0.270634D+01          0.432383          0.995599
 Vib (Bot)    6  0.193844D+01          0.287453          0.661885
 Vib (Bot)    7  0.169082D+01          0.228098          0.525214
 Vib (Bot)    8  0.140381D+01          0.147308          0.339190
 Vib (Bot)    9  0.127952D+01          0.107046          0.246483
 Vib (Bot)   10  0.109089D+01          0.037783          0.086998
 Vib (Bot)   11  0.966202D+00         -0.014932         -0.034382
 Vib (Bot)   12  0.938101D+00         -0.027750         -0.063898
 Vib (Bot)   13  0.830084D+00         -0.080878         -0.186228
 Vib (Bot)   14  0.805358D+00         -0.094011         -0.216469
 Vib (Bot)   15  0.661122D+00         -0.179719         -0.413817
 Vib (Bot)   16  0.633156D+00         -0.198490         -0.457039
 Vib (Bot)   17  0.593234D+00         -0.226774         -0.522167
 Vib (Bot)   18  0.520210D+00         -0.283821         -0.653523
 Vib (Bot)   19  0.506737D+00         -0.295217         -0.679762
 Vib (Bot)   20  0.482149D+00         -0.316818         -0.729501
 Vib (Bot)   21  0.322155D+00         -0.491936         -1.132724
 Vib (Bot)   22  0.317344D+00         -0.498470         -1.147770
 Vib (Bot)   23  0.307569D+00         -0.512058         -1.179056
 Vib (Bot)   24  0.288197D+00         -0.540310         -1.244110
 Vib (Bot)   25  0.287484D+00         -0.541386         -1.246587
 Vib (Bot)   26  0.237622D+00         -0.624113         -1.437073
 Vib (V=0)       0.829796D+07          6.918971         15.931520
 Vib (V=0)    1  0.102265D+02          1.009727          2.324983
 Vib (V=0)    2  0.640842D+01          0.806751          1.857613
 Vib (V=0)    3  0.555997D+01          0.745072          1.715593
 Vib (V=0)    4  0.430353D+01          0.633825          1.459437
 Vib (V=0)    5  0.325214D+01          0.512170          1.179315
 Vib (V=0)    6  0.250189D+01          0.398268          0.917046
 Vib (V=0)    7  0.226320D+01          0.354723          0.816780
 Vib (V=0)    8  0.199020D+01          0.298896          0.688233
 Vib (V=0)    9  0.187374D+01          0.272710          0.627937
 Vib (V=0)   10  0.170002D+01          0.230454          0.530641
 Vib (V=0)   11  0.158791D+01          0.200826          0.462418
 Vib (V=0)   12  0.156303D+01          0.193967          0.446626
 Vib (V=0)   13  0.146904D+01          0.167034          0.384610
 Vib (V=0)   14  0.144795D+01          0.160752          0.370146
 Vib (V=0)   15  0.132890D+01          0.123494          0.284355
 Vib (V=0)   16  0.130678D+01          0.116201          0.267562
 Vib (V=0)   17  0.127584D+01          0.105796          0.243604
 Vib (V=0)   18  0.122154D+01          0.086907          0.200112
 Vib (V=0)   19  0.121189D+01          0.083462          0.192178
 Vib (V=0)   20  0.119460D+01          0.077222          0.177811
 Vib (V=0)   21  0.109480D+01          0.039334          0.090569
 Vib (V=0)   22  0.109221D+01          0.038304          0.088199
 Vib (V=0)   23  0.108703D+01          0.036240          0.083445
 Vib (V=0)   24  0.107711D+01          0.032261          0.074283
 Vib (V=0)   25  0.107676D+01          0.032117          0.073953
 Vib (V=0)   26  0.105359D+01          0.022673          0.052205
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.314642D+07          6.497817         14.961777
 
                                                      Ala_RS_Cis_Neu_CuCl_noPCM
                                                             IR Spectrum
 
     3  3     33 33      33333333                                    1111111111111111111111111111                                    
     9  9     66 65      22221111                                    88775555544444332222221100009988776666655555333332222211111     
     7  0     88 19      52216543                                    7210665529873387986321879976765488993214421076510843108542075432
     3  1     42 17      38702657                                    5079954399193210851575448509792920517277632761470937264851665151
 
     X  X     XX XX      XXXXXXXX                                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     X  X     X                                                      XXX X     X  X    XX  XXXX      X  X     X                      
     X  X                                                            XX           X    XX   X X         X                            
     X  X                                                            XX           X    X    X                                        
        X                                                            XX           X         X                                        
                                                                     XX                     X                                        
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000776    0.000000073    0.000000025
      2        6           0.000000133   -0.000000415   -0.000000083
      3        6          -0.000000116   -0.000000325   -0.000000027
      4        1          -0.000000074   -0.000000249   -0.000000109
      5        1          -0.000000068   -0.000000231   -0.000000081
      6        1          -0.000000042   -0.000000216   -0.000000140
      7        7          -0.000000226   -0.000000044   -0.000000085
      8        1           0.000000085   -0.000000245   -0.000000058
      9        1           0.000000016   -0.000000159   -0.000000132
     10        1          -0.000000057   -0.000000222   -0.000000160
     11        8          -0.000000344   -0.000000040   -0.000000173
     12        1           0.000000071   -0.000000107   -0.000000083
     13        8          -0.000000150   -0.000000079    0.000000547
     14       29           0.000000721   -0.000000604    0.000000726
     15       17           0.000000107    0.000001471   -0.000000658
     16        6           0.000002227    0.000000858   -0.000000460
     17        6          -0.000000662   -0.000000536   -0.000000527
     18        6           0.000000360    0.000000484   -0.000000851
     19        1          -0.000000068    0.000000227    0.000000198
     20        1           0.000000123    0.000000202    0.000000121
     21        1           0.000000085    0.000000095    0.000000219
     22        7           0.000001245    0.000002318    0.000002171
     23        1           0.000000400    0.000000333    0.000000119
     24        1          -0.000001073   -0.000000389   -0.000000940
     25        1           0.000000306   -0.000000761    0.000000656
     26        8           0.000000123    0.000000475    0.000000062
     27        1          -0.000000146    0.000000140    0.000000166
     28        8          -0.000003750   -0.000002054   -0.000000444
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000003750 RMS     0.000000757
 Red2BG is reusing G-inverse.
 Leave Link  716 at Sun Jul 25 14:22:51 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0339\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\25-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) Opt=(modredundant,CalcAll)\\Ala_RS_Cis_Neu_CuCl_noPCM
 \\1,2\C,2.0679037649,-0.7491205974,0.9902231404\C,2.6977939654,-0.2064
 405349,-0.2889843195\C,3.8878670525,-1.012503283,-0.7975540823\H,4.241
 4838182,-0.5894867286,-1.7321225993\H,3.6274075707,-2.0539602611,-0.96
 83570467\H,4.7308413445,-0.9762562173,-0.1121894256\N,1.624604267,-0.0
 716644902,-1.2884218624\H,3.0125197633,0.8076211008,-0.0439901027\H,1.
 4686600673,-0.9494817711,-1.7669931397\H,1.8977782606,0.6107440548,-1.
 9819566172\O,2.8512965958,-1.2221234109,1.9281376016\H,3.7808350993,-1
 .2135122859,1.6997447525\O,0.8721516026,-0.7191157427,1.1665191634\Cu,
 -0.0714568545,0.6015201357,-0.377739693\Cl,0.6603734543,2.6864555204,-
 0.2857909839\C,-2.3081026193,-1.0948132345,-0.4742260867\C,-2.73922695
 74,-0.1552581347,0.6306078768\C,-4.1975598079,0.2710746454,0.512157647
 \H,-4.3702972011,0.8221233179,-0.4089721509\H,-4.4574823181,0.90877217
 5,1.3504480887\H,-4.8527130127,-0.5916872275,0.522245872\N,-1.79505821
 43,0.9718205174,0.6404332613\H,-2.6027348446,-0.7216283342,1.550605946
 2\H,-2.2011373067,1.8002497304,0.2250917863\H,-1.540565941,1.233367251
 4,1.5823091536\O,-3.1333360039,-2.0756891887,-0.6976238671\H,-2.799409
 704,-2.6613795711,-1.3848948076\O,-1.2603418407,-0.9608954355,-1.08529
 35049\\Version=ES64L-G09RevD.01\State=2-A\HF=-2747.5015968\S2=0.753403
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 I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID,
 BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.
 Job cpu time:       1 days 14 hours 53 minutes 15.3 seconds.
 File lengths (MBytes):  RWF=   1112 Int=      0 D2E=      0 Chk=     17 Scr=      2
 Normal termination of Gaussian 09 at Sun Jul 25 14:22:52 2021.
